6-nitro-2-oxochromene-3-carbonyl chloride

C10H4ClNO5 — CID 12764546

IUPAC6-nitro-2-oxochromene-3-carbonyl chloride
SMILESO=C(Cl)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C10H4ClNO5/c11-9(13)7-4-5-3-6(12(15)16)1-2-8(5)17-10(7)14/h1-4H
InChIKeySIGABXYVMQXSCM-UHFFFAOYSA-N
MW253.60 g/mol
LogP2.08
Rot. Bonds2

About 6-nitro-2-oxochromene-3-carbonyl chloride

6-nitro-2-oxochromene-3-carbonyl chloride (PubChem CID 12764546) has the molecular formula C10H4ClNO5 and a molecular weight of 253.60 g/mol. Its IUPAC name is 6-nitro-2-oxochromene-3-carbonyl chloride.

Molecular Properties

Compound Name6-nitro-2-oxochromene-3-carbonyl chloride
PubChem CID12764546
Molecular FormulaC10H4ClNO5
Molecular Weight253.60 g/mol
Exact Mass252.98
IUPAC Name6-nitro-2-oxochromene-3-carbonyl chloride
SMILESO=C(Cl)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C10H4ClNO5/c11-9(13)7-4-5-3-6(12(15)16)1-2-8(5)17-10(7)14/h1-4H
InChIKeySIGABXYVMQXSCM-UHFFFAOYSA-N
XLogP2.08
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.60
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 1111848
N-methyl-6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 4914940
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one
CID 892411
N-(3-hydroxyphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 792576
N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide
CID 22299683
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
6-nitro-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 714835
[1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea
CID 4033576
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-oxochromene-3-carbonyl chloride?
The IUPAC name of 6-nitro-2-oxochromene-3-carbonyl chloride (CID 12764546) is 6-nitro-2-oxochromene-3-carbonyl chloride.
What is the SMILES notation for 6-nitro-2-oxochromene-3-carbonyl chloride?
The canonical SMILES for 6-nitro-2-oxochromene-3-carbonyl chloride is O=C(Cl)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of 6-nitro-2-oxochromene-3-carbonyl chloride?
The InChIKey is SIGABXYVMQXSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClNO5/c11-9(13)7-4-5-3-6(12(15)16)1-2-8(5)17-10(7)14/h1-4H.
What are the key properties of 6-nitro-2-oxochromene-3-carbonyl chloride?
6-nitro-2-oxochromene-3-carbonyl chloride has a molecular weight of 253.60 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-oxochromene-3-carbonyl chloride is sourced from PubChem (CID 12764546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).