6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one

C16H10BrClN4O3 — CID 126308435

IUPAC6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H10BrClN4O3/c1-9-20-15-5-3-11(17)6-13(15)16(23)21(9)19-8-10-2-4-12(22(24)25)7-14(10)18/h2-8H,1H3
InChIKeyCQHSRAKIENMYMH-UHFFFAOYSA-N
MW421.64 g/mol
LogP3.91
Rot. Bonds3

About 6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126308435) has the molecular formula C16H10BrClN4O3 and a molecular weight of 421.64 g/mol. Its IUPAC name is 6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID126308435
Molecular FormulaC16H10BrClN4O3
Molecular Weight421.64 g/mol
Exact Mass419.96
IUPAC Name6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H10BrClN4O3/c1-9-20-15-5-3-11(17)6-13(15)16(23)21(9)19-8-10-2-4-12(22(24)25)7-14(10)18/h2-8H,1H3
InChIKeyCQHSRAKIENMYMH-UHFFFAOYSA-N
XLogP3.91
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.64
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304933
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 74406616
6-bromo-3-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126296248
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126291728
6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126297710
6-bromo-2-methyl-3-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126307319
2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile
CID 126305916
6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126301139
6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126303684
6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292484
6-bromo-2-methyl-3-[(3-methylfuran-2-yl)methylideneamino]quinazolin-4-one
CID 126308490
6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292358

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one (CID 126308435) is 6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is CQHSRAKIENMYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN4O3/c1-9-20-15-5-3-11(17)6-13(15)16(23)21(9)19-8-10-2-4-12(22(24)25)7-14(10)18/h2-8H,1H3.
What are the key properties of 6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 421.64 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-chloro-4-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126308435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).