6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C21H18Br2N4O4 — CID 126306537

IUPAC6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESC=CCOc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18Br2N4O4/c1-4-7-31-19-16(23)8-13(9-18(19)27(29)30)11-24-26-20(12(2)3)25-17-6-5-14(22)10-15(17)21(26)28/h4-6,8-12H,1,7H2,2-3H3
InChIKeyYRCYZYVOKYMBEF-UHFFFAOYSA-N
MW550.21 g/mol
LogP5.40
Rot. Bonds7

About 6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126306537) has the molecular formula C21H18Br2N4O4 and a molecular weight of 550.21 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126306537
Molecular FormulaC21H18Br2N4O4
Molecular Weight550.21 g/mol
Exact Mass547.97
IUPAC Name6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESC=CCOc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18Br2N4O4/c1-4-7-31-19-16(23)8-13(9-18(19)27(29)30)11-24-26-20(12(2)3)25-17-6-5-14(22)10-15(17)21(26)28/h4-6,8-12H,1,7H2,2-3H3
InChIKeyYRCYZYVOKYMBEF-UHFFFAOYSA-N
XLogP5.40
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.21
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126312292
6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126306543
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126321492
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291508
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]acetic acid
CID 126312440
6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126304206
6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126312158
6-bromo-2-ethyl-3-[(3-methoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292215
(2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
CID 126302177
6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126331850
6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125732
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126328077

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126306537) is 6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is C=CCOc1c(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is YRCYZYVOKYMBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N4O4/c1-4-7-31-19-16(23)8-13(9-18(19)27(29)30)11-24-26-20(12(2)3)25-17-6-5-14(22)10-15(17)21(26)28/h4-6,8-12H,1,7H2,2-3H3.
What are the key properties of 6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 550.21 g/mol, XLogP of 5.40, 7 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-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126306537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).