2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile

C14H10ClN5O3 — CID 42942595

IUPAC2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile
SMILESN#CCCC(C#N)Cn1cnc2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C14H10ClN5O3/c15-11-5-12-10(4-13(11)20(22)23)14(21)19(8-18-12)7-9(6-17)2-1-3-16/h4-5,8-9H,1-2,7H2
InChIKeyKZMLZTMVYBYVAH-UHFFFAOYSA-N
MW331.72 g/mol
LogP2.40
Rot. Bonds5

About 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile

2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile (PubChem CID 42942595) has the molecular formula C14H10ClN5O3 and a molecular weight of 331.72 g/mol. Its IUPAC name is 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile.

Molecular Properties

Compound Name2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile
PubChem CID42942595
Molecular FormulaC14H10ClN5O3
Molecular Weight331.72 g/mol
Exact Mass331.05
IUPAC Name2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile
SMILESN#CCCC(C#N)Cn1cnc2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C14H10ClN5O3/c15-11-5-12-10(4-13(11)20(22)23)14(21)19(8-18-12)7-9(6-17)2-1-3-16/h4-5,8-9H,1-2,7H2
InChIKeyKZMLZTMVYBYVAH-UHFFFAOYSA-N
XLogP2.40
TPSA125.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile?
The IUPAC name of 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile (CID 42942595) is 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile.
What is the SMILES notation for 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile?
The canonical SMILES for 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile is N#CCCC(C#N)Cn1cnc2cc(Cl)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile?
The InChIKey is KZMLZTMVYBYVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O3/c15-11-5-12-10(4-13(11)20(22)23)14(21)19(8-18-12)7-9(6-17)2-1-3-16/h4-5,8-9H,1-2,7H2.
What are the key properties of 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile?
2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile has a molecular weight of 331.72 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-6-nitro-4-oxoquinazolin-3-yl)methyl]pentanedinitrile is sourced from PubChem (CID 42942595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).