4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile

C17H10ClFN4O3 — CID 22466695

IUPAC4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H10ClFN4O3/c1-26-16-6-14-11(5-15(16)23(24)25)17(9(7-20)8-21-14)22-13-3-2-10(18)4-12(13)19/h2-6,8H,1H3,(H,21,22)
InChIKeyRWPARJNAESKYRJ-UHFFFAOYSA-N
MW372.74 g/mol
LogP4.56
Rot. Bonds4

About 4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile

4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile (PubChem CID 22466695) has the molecular formula C17H10ClFN4O3 and a molecular weight of 372.74 g/mol. Its IUPAC name is 4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile
PubChem CID22466695
Molecular FormulaC17H10ClFN4O3
Molecular Weight372.74 g/mol
Exact Mass372.04
IUPAC Name4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3F)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H10ClFN4O3/c1-26-16-6-14-11(5-15(16)23(24)25)17(9(7-20)8-21-14)22-13-3-2-10(18)4-12(13)19/h2-6,8H,1H3,(H,21,22)
InChIKeyRWPARJNAESKYRJ-UHFFFAOYSA-N
XLogP4.56
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.74
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-2-fluoroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 10140112
6-chloro-4-(2,4-dimethoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 71779766
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
N-(4-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-nitroquinazolin-4-amine
CID 18753423
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466676
4-(5-chloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 43669136
6-nitro-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinoline-3-carbonitrile
CID 89496312
4-(4-chloro-2-methylanilino)quinoline-3-carbonitrile
CID 43669095
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile?
The IUPAC name of 4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile (CID 22466695) is 4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3F)c2cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile?
The InChIKey is RWPARJNAESKYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4O3/c1-26-16-6-14-11(5-15(16)23(24)25)17(9(7-20)8-21-14)22-13-3-2-10(18)4-12(13)19/h2-6,8H,1H3,(H,21,22).
What are the key properties of 4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile?
4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile has a molecular weight of 372.74 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile is sourced from PubChem (CID 22466695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).