2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone

C12H8N4O4 — CID 4655007

IUPAC2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone
SMILESCOc1cc([N+](=O)[O-])c2nccc(C(=O)C=[N+]=[N-])c2c1
InChIInChI=1S/C12H8N4O4/c1-20-7-4-9-8(11(17)6-15-13)2-3-14-12(9)10(5-7)16(18)19/h2-6H,1H3
InChIKeyHAMGNFWVDSZWLW-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.63
Rot. Bonds4

About 2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone

2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone (PubChem CID 4655007) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone.

Molecular Properties

Compound Name2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone
PubChem CID4655007
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone
SMILESCOc1cc([N+](=O)[O-])c2nccc(C(=O)C=[N+]=[N-])c2c1
InChIInChI=1S/C12H8N4O4/c1-20-7-4-9-8(11(17)6-15-13)2-3-14-12(9)10(5-7)16(18)19/h2-6H,1H3
InChIKeyHAMGNFWVDSZWLW-UHFFFAOYSA-N
XLogP1.63
TPSA118.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

ethyl 6-methoxy-8-nitroquinoline-4-carboxylate
CID 623967
4-chloro-6-methoxy-8-nitroquinazoline
CID 104782208
8-hydroxy-6-methoxyquinoline-4-carboxylic acid
CID 174995334
methyl 2-(2-diazoacetyl)-5-nitrobenzoate
CID 71430430
6-methoxy-3-methyl-8-nitroquinoline
CID 612677
6-methoxy-N,N-dimethyl-8-nitroquinolin-5-amine
CID 619014
4-(4-methoxy-2-pyridinyl)-2-nitrobenzaldehyde
CID 18667545
3-tert-butyl-2-chloro-6-methoxy-8-nitroquinoline
CID 63382427
2-acetyl-4-methoxy-6-nitrobenzaldehyde
CID 171022621
3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid
CID 166150154
(4-methoxy-2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11100097
6-methoxy-5-[(4-methoxyphenyl)methoxy]-8-nitroquinoline
CID 57350827

Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone?
The IUPAC name of 2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone (CID 4655007) is 2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone.
What is the SMILES notation for 2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone?
The canonical SMILES for 2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone is COc1cc([N+](=O)[O-])c2nccc(C(=O)C=[N+]=[N-])c2c1.
What is the InChIKey of 2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone?
The InChIKey is HAMGNFWVDSZWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c1-20-7-4-9-8(11(17)6-15-13)2-3-14-12(9)10(5-7)16(18)19/h2-6H,1H3.
What are the key properties of 2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone?
2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone has a molecular weight of 272.22 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-(6-methoxy-8-nitroquinolin-4-yl)ethanone is sourced from PubChem (CID 4655007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).