6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile

C10H5ClN4O3 — CID 134910414

IUPAC6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile
SMILES[H]/N=c1\c(C#N)cc2cc(Cl)c([N+](=O)[O-])cc2n1O
InChIInChI=1S/C10H5ClN4O3/c11-7-2-5-1-6(4-12)10(13)14(16)8(5)3-9(7)15(17)18/h1-3,13,16H/b13-10+
InChIKeyDBBMGIKMPLNQAQ-JLHYYAGUSA-N
MW264.63 g/mol
LogP1.79
Rot. Bonds1

About 6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile

6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile (PubChem CID 134910414) has the molecular formula C10H5ClN4O3 and a molecular weight of 264.63 g/mol. Its IUPAC name is 6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile
PubChem CID134910414
Molecular FormulaC10H5ClN4O3
Molecular Weight264.63 g/mol
Exact Mass264.01
IUPAC Name6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile
SMILES[H]/N=c1\c(C#N)cc2cc(Cl)c([N+](=O)[O-])cc2n1O
InChIInChI=1S/C10H5ClN4O3/c11-7-2-5-1-6(4-12)10(13)14(16)8(5)3-9(7)15(17)18/h1-3,13,16H/b13-10+
InChIKeyDBBMGIKMPLNQAQ-JLHYYAGUSA-N
XLogP1.79
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.63
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile (CID 134910414) is 6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile is [H]/N=c1\c(C#N)cc2cc(Cl)c([N+](=O)[O-])cc2n1O.
What is the InChIKey of 6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile?
The InChIKey is DBBMGIKMPLNQAQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C10H5ClN4O3/c11-7-2-5-1-6(4-12)10(13)14(16)8(5)3-9(7)15(17)18/h1-3,13,16H/b13-10+.
What are the key properties of 6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile?
6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile has a molecular weight of 264.63 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-hydroxy-2-imino-7-nitroquinoline-3-carbonitrile is sourced from PubChem (CID 134910414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).