N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide

C16H8Cl2N2O5 — CID 1111848

IUPACN-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C16H8Cl2N2O5/c17-12-3-1-9(7-13(12)18)19-15(21)11-6-8-5-10(20(23)24)2-4-14(8)25-16(11)22/h1-7H,(H,19,21)
InChIKeyIMCCWVQUNZUTPB-UHFFFAOYSA-N
MW379.16 g/mol
LogP4.26
Rot. Bonds3

About N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide

N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 1111848) has the molecular formula C16H8Cl2N2O5 and a molecular weight of 379.16 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
PubChem CID1111848
Molecular FormulaC16H8Cl2N2O5
Molecular Weight379.16 g/mol
Exact Mass377.98
IUPAC NameN-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C16H8Cl2N2O5/c17-12-3-1-9(7-13(12)18)19-15(21)11-6-8-5-10(20(23)24)2-4-14(8)25-16(11)22/h1-7H,(H,19,21)
InChIKeyIMCCWVQUNZUTPB-UHFFFAOYSA-N
XLogP4.26
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
6-chloro-N-(3,4-dichlorophenyl)-2-oxochromene-3-carboxamide
CID 100795015
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
N-(3-hydroxyphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 792576
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
CID 7386526
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide
CID 2229836
N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3813171
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide (CID 1111848) is N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is IMCCWVQUNZUTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O5/c17-12-3-1-9(7-13(12)18)19-15(21)11-6-8-5-10(20(23)24)2-4-14(8)25-16(11)22/h1-7H,(H,19,21).
What are the key properties of N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide?
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 379.16 g/mol, XLogP of 4.26, 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)-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1111848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).