6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one

C19H16Br2N4O4 — CID 126291508

IUPAC6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16Br2N4O4/c1-3-17-23-15-6-5-12(20)9-13(15)19(26)24(17)22-10-11-7-14(21)18(29-4-2)16(8-11)25(27)28/h5-10H,3-4H2,1-2H3
InChIKeyWKGHBBHQXLYMMQ-UHFFFAOYSA-N
MW524.17 g/mol
LogP4.67
Rot. Bonds6

About 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126291508) has the molecular formula C19H16Br2N4O4 and a molecular weight of 524.17 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126291508
Molecular FormulaC19H16Br2N4O4
Molecular Weight524.17 g/mol
Exact Mass521.95
IUPAC Name6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16Br2N4O4/c1-3-17-23-15-6-5-12(20)9-13(15)19(26)24(17)22-10-11-7-14(21)18(29-4-2)16(8-11)25(27)28/h5-10H,3-4H2,1-2H3
InChIKeyWKGHBBHQXLYMMQ-UHFFFAOYSA-N
XLogP4.67
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.17
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126328077
6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126304206
6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126285720
6-bromo-2-ethyl-3-[(3-methoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292215
6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126323254
ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126331438
6-bromo-3-[(4-chloro-3-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126282342
6-bromo-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126291909
ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126310345
6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126306537
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126307154

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one (CID 126291508) is 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one is CCOc1c(Br)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is WKGHBBHQXLYMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2N4O4/c1-3-17-23-15-6-5-12(20)9-13(15)19(26)24(17)22-10-11-7-14(21)18(29-4-2)16(8-11)25(27)28/h5-10H,3-4H2,1-2H3.
What are the key properties of 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 524.17 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126291508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).