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

C16H8Br2N2O5 — CID 21210385

IUPACN-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1Br)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C16H8Br2N2O5/c17-9-1-3-13(12(18)7-9)19-15(21)11-6-8-5-10(20(23)24)2-4-14(8)25-16(11)22/h1-7H,(H,19,21)
InChIKeyCCIDSAQPMXDMQX-UHFFFAOYSA-N
MW468.06 g/mol
LogP4.48
Rot. Bonds3

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

N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 21210385) has the molecular formula C16H8Br2N2O5 and a molecular weight of 468.06 g/mol. Its IUPAC name is N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
PubChem CID21210385
Molecular FormulaC16H8Br2N2O5
Molecular Weight468.06 g/mol
Exact Mass465.88
IUPAC NameN-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1Br)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C16H8Br2N2O5/c17-9-1-3-13(12(18)7-9)19-15(21)11-6-8-5-10(20(23)24)2-4-14(8)25-16(11)22/h1-7H,(H,19,21)
InChIKeyCCIDSAQPMXDMQX-UHFFFAOYSA-N
XLogP4.48
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.06
LogP ≤ 54.48
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

N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide
CID 21240116
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 21205557
N-(3-hydroxyphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 792576
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 1111848
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide (CID 21210385) is N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide is O=C(Nc1ccc(Br)cc1Br)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is CCIDSAQPMXDMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2N2O5/c17-9-1-3-13(12(18)7-9)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-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide?
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 468.06 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 21210385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).