2-chloro-4-[(3-nitrophenyl)methyl]quinazoline

C15H10ClN3O2 — CID 88939561

IUPAC2-chloro-4-[(3-nitrophenyl)methyl]quinazoline
SMILESO=[N+]([O-])c1cccc(Cc2nc(Cl)nc3ccccc23)c1
InChIInChI=1S/C15H10ClN3O2/c16-15-17-13-7-2-1-6-12(13)14(18-15)9-10-4-3-5-11(8-10)19(20)21/h1-8H,9H2
InChIKeyHEMRHYMHVIRFRF-UHFFFAOYSA-N
MW299.72 g/mol
LogP3.78
Rot. Bonds3

About 2-chloro-4-[(3-nitrophenyl)methyl]quinazoline

2-chloro-4-[(3-nitrophenyl)methyl]quinazoline (PubChem CID 88939561) has the molecular formula C15H10ClN3O2 and a molecular weight of 299.72 g/mol. Its IUPAC name is 2-chloro-4-[(3-nitrophenyl)methyl]quinazoline.

Molecular Properties

Compound Name2-chloro-4-[(3-nitrophenyl)methyl]quinazoline
PubChem CID88939561
Molecular FormulaC15H10ClN3O2
Molecular Weight299.72 g/mol
Exact Mass299.05
IUPAC Name2-chloro-4-[(3-nitrophenyl)methyl]quinazoline
SMILESO=[N+]([O-])c1cccc(Cc2nc(Cl)nc3ccccc23)c1
InChIInChI=1S/C15H10ClN3O2/c16-15-17-13-7-2-1-6-12(13)14(18-15)9-10-4-3-5-11(8-10)19(20)21/h1-8H,9H2
InChIKeyHEMRHYMHVIRFRF-UHFFFAOYSA-N
XLogP3.78
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine
CID 161470493
6-[(4-nitrophenyl)methyl]phenanthridine
CID 154722212
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
2,4-dichloro-6-nitroquinazoline
CID 12703366
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
N-(2-bromo-5-nitrophenyl)-2-chloroquinazolin-4-amine
CID 22693180
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline
CID 66913941
3-[(3-nitrophenyl)methoxy]acridine-9-carboxylic acid
CID 22114771

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-nitrophenyl)methyl]quinazoline?
The IUPAC name of 2-chloro-4-[(3-nitrophenyl)methyl]quinazoline (CID 88939561) is 2-chloro-4-[(3-nitrophenyl)methyl]quinazoline.
What is the SMILES notation for 2-chloro-4-[(3-nitrophenyl)methyl]quinazoline?
The canonical SMILES for 2-chloro-4-[(3-nitrophenyl)methyl]quinazoline is O=[N+]([O-])c1cccc(Cc2nc(Cl)nc3ccccc23)c1.
What is the InChIKey of 2-chloro-4-[(3-nitrophenyl)methyl]quinazoline?
The InChIKey is HEMRHYMHVIRFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2/c16-15-17-13-7-2-1-6-12(13)14(18-15)9-10-4-3-5-11(8-10)19(20)21/h1-8H,9H2.
What are the key properties of 2-chloro-4-[(3-nitrophenyl)methyl]quinazoline?
2-chloro-4-[(3-nitrophenyl)methyl]quinazoline has a molecular weight of 299.72 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-nitrophenyl)methyl]quinazoline is sourced from PubChem (CID 88939561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).