N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide

C21H10Cl2N2O5 — CID 4919049

IUPACN-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)Nc1ccc(Cl)c(Cl)c1)c2[N+](=O)[O-]
InChIInChI=1S/C21H10Cl2N2O5/c22-15-8-5-10(9-16(15)23)24-21(28)14-7-6-13-17(18(14)25(29)30)20(27)12-4-2-1-3-11(12)19(13)26/h1-9H,(H,24,28)
InChIKeyLBUUYUNHPGJDEE-UHFFFAOYSA-N
MW441.23 g/mol
LogP4.93
Rot. Bonds3

About N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide

N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide (PubChem CID 4919049) has the molecular formula C21H10Cl2N2O5 and a molecular weight of 441.23 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
PubChem CID4919049
Molecular FormulaC21H10Cl2N2O5
Molecular Weight441.23 g/mol
Exact Mass440.00
IUPAC NameN-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)Nc1ccc(Cl)c(Cl)c1)c2[N+](=O)[O-]
InChIInChI=1S/C21H10Cl2N2O5/c22-15-8-5-10(9-16(15)23)24-21(28)14-7-6-13-17(18(14)25(29)30)20(27)12-4-2-1-3-11(12)19(13)26/h1-9H,(H,24,28)
InChIKeyLBUUYUNHPGJDEE-UHFFFAOYSA-N
XLogP4.93
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 3126039
N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4917485
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
CID 3908606
N-(3-chloro-4-fluorophenyl)-9-oxofluorene-1-carboxamide
CID 25234468
2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
CID 7386526
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
2-[(3,4-dichlorophenyl)carbamoyl]benzoate
CID 5106258
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55567783
N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
CID 3422751
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 5124367
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4192753

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide (CID 4919049) is N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide is O=C1c2ccccc2C(=O)c2c1ccc(C(=O)Nc1ccc(Cl)c(Cl)c1)c2[N+](=O)[O-].
What is the InChIKey of N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is LBUUYUNHPGJDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2N2O5/c22-15-8-5-10(9-16(15)23)24-21(28)14-7-6-13-17(18(14)25(29)30)20(27)12-4-2-1-3-11(12)19(13)26/h1-9H,(H,24,28).
What are the key properties of N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide?
N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 441.23 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 4919049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).