2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one

C29H14Cl4N8O7 — CID 136508635

IUPAC2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one
SMILESO=C(c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12
InChIInChI=1S/C29H14Cl4N8O7/c30-19-3-1-11(5-21(19)32)34-28-36-23-15(7-13(40(45)46)9-17(23)26(43)38-28)25(42)16-8-14(41(47)48)10-18-24(16)37-29(39-27(18)44)35-12-2-4-20(31)22(33)6-12/h1-10H,(H2,34,36,38,43)(H2,35,37,39,44)
InChIKeyPCEIZFPCNNYOPB-UHFFFAOYSA-N
MW728.29 g/mol
LogP7.31
Rot. Bonds8

About 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one

2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one (PubChem CID 136508635) has the molecular formula C29H14Cl4N8O7 and a molecular weight of 728.29 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one
PubChem CID136508635
Molecular FormulaC29H14Cl4N8O7
Molecular Weight728.29 g/mol
Exact Mass725.97
IUPAC Name2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one
SMILESO=C(c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12
InChIInChI=1S/C29H14Cl4N8O7/c30-19-3-1-11(5-21(19)32)34-28-36-23-15(7-13(40(45)46)9-17(23)26(43)38-28)25(42)16-8-14(41(47)48)10-18-24(16)37-29(39-27(18)44)35-12-2-4-20(31)22(33)6-12/h1-10H,(H2,34,36,38,43)(H2,35,37,39,44)
InChIKeyPCEIZFPCNNYOPB-UHFFFAOYSA-N
XLogP7.31
TPSA218.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.29
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one with MolForge

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Related Compounds

2-(3,4-dichloroanilino)-8-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]-6-nitro-3H-quinazolin-4-one
CID 135833361
7,8-dichloro-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 162391536
6-amino-2-(3,4-dichloroanilino)-3H-quinazolin-4-one
CID 136808608
2-(3,4-dichloroanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612058
2-(3,4-dichloroanilino)-6-methyl-5-nitro-8-[(E)-2-pyridin-4-ylethenyl]-3H-quinazolin-4-one
CID 135833334
3-N-(3,4-dichlorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80768908
2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
CID 7386526
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886
8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid
CID 39234429
N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine
CID 59994249
N-[(Z)-(2-chlorophenyl)methylideneamino]-6-nitro-4-oxo-3H-quinazoline-2-carboxamide
CID 135788542
(5S)-2-(4-chloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876019

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one (CID 136508635) is 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one is O=C(c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12.
What is the InChIKey of 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one?
The InChIKey is PCEIZFPCNNYOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14Cl4N8O7/c30-19-3-1-11(5-21(19)32)34-28-36-23-15(7-13(40(45)46)9-17(23)26(43)38-28)25(42)16-8-14(41(47)48)10-18-24(16)37-29(39-27(18)44)35-12-2-4-20(31)22(33)6-12/h1-10H,(H2,34,36,38,43)(H2,35,37,39,44).
What are the key properties of 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one?
2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one has a molecular weight of 728.29 g/mol, XLogP of 7.31, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-8-[2-(3,4-dichloroanilino)-6-nitro-4-oxo-3H-quinazoline-8-carbonyl]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 136508635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).