2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one

C22H20ClN5O6 — CID 159729551

IUPAC2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one
SMILESCC(C)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12.O=c1[nH]c2ccccc2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O2.C9H6N2O4/c1-8(2)7-15-11-9-5-3-4-6-10(9)16-13(14)12(11)17(18)19;12-8-5-3-1-2-4-6(5)10-9(13)7(8)11(14)15/h3-6,8H,7H2,1-2H3,(H,15,16);1-4H,(H2,10,12,13)
InChIKeyNBBJMWKAGOWCRS-UHFFFAOYSA-N
MW485.88 g/mol
LogP5.01
Rot. Bonds5

About 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one

2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one (PubChem CID 159729551) has the molecular formula C22H20ClN5O6 and a molecular weight of 485.88 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one.

Molecular Properties

Compound Name2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one
PubChem CID159729551
Molecular FormulaC22H20ClN5O6
Molecular Weight485.88 g/mol
Exact Mass485.11
IUPAC Name2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one
SMILESCC(C)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12.O=c1[nH]c2ccccc2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClN3O2.C9H6N2O4/c1-8(2)7-15-11-9-5-3-4-6-10(9)16-13(14)12(11)17(18)19;12-8-5-3-1-2-4-6(5)10-9(13)7(8)11(14)15/h3-6,8H,7H2,1-2H3,(H,15,16);1-4H,(H2,10,12,13)
InChIKeyNBBJMWKAGOWCRS-UHFFFAOYSA-N
XLogP5.01
TPSA164.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.88
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

2-chloro-4-N-(2-methylpropyl)quinoline-3,4-diamine
CID 11747039
2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine
CID 59007293
2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol
CID 89493332
2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane
CID 123208430
4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide
CID 139793784
2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one
CID 159791105
tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate
CID 177290893
N-[2-chloro-4-(2-methylpropylamino)quinolin-3-yl]-2-phenoxyacetamide
CID 11383515
4-hydroxy-5-methyl-3-nitro-1H-quinolin-2-one
CID 54696489
4-hydroxy-3,6-dinitro-1H-quinolin-2-one
CID 54696471
4-hydroxy-3-(2-nitrophenyl)sulfanyl-1H-quinolin-2-one
CID 54705774
4-hydroxy-3-propan-2-yl-1H-quinolin-2-one
CID 54684096

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one?
The IUPAC name of 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one (CID 159729551) is 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one.
What is the SMILES notation for 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one?
The canonical SMILES for 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one is CC(C)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12.O=c1[nH]c2ccccc2c(O)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one?
The InChIKey is NBBJMWKAGOWCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2.C9H6N2O4/c1-8(2)7-15-11-9-5-3-4-6-10(9)16-13(14)12(11)17(18)19;12-8-5-3-1-2-4-6(5)10-9(13)7(8)11(14)15/h3-6,8H,7H2,1-2H3,(H,15,16);1-4H,(H2,10,12,13).
What are the key properties of 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one?
2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one has a molecular weight of 485.88 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one is sourced from PubChem (CID 159729551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).