(E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid

C11H7N3O5 — CID 21163888

IUPAC(E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/n1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C11H7N3O5/c15-10(16)3-4-13-6-12-9-2-1-7(14(18)19)5-8(9)11(13)17/h1-6H,(H,15,16)/b4-3+
InChIKeyDVICTYWHRWAQLZ-ONEGZZNKSA-N
MW261.19 g/mol
LogP0.86
Rot. Bonds3

About (E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid

(E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid (PubChem CID 21163888) has the molecular formula C11H7N3O5 and a molecular weight of 261.19 g/mol. Its IUPAC name is (E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid
PubChem CID21163888
Molecular FormulaC11H7N3O5
Molecular Weight261.19 g/mol
Exact Mass261.04
IUPAC Name(E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/n1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C11H7N3O5/c15-10(16)3-4-13-6-12-9-2-1-7(14(18)19)5-8(9)11(13)17/h1-6H,(H,15,16)/b4-3+
InChIKeyDVICTYWHRWAQLZ-ONEGZZNKSA-N
XLogP0.86
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one
CID 102735053
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
sodium (E)-3-(6-methoxy-4-oxoquinazolin-3-yl)prop-2-enoate
CID 70579248
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
N-(3,4-dichlorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84601847
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631
N-cyclopentyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227373
3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one
CID 47556352

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid (CID 21163888) is (E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid is O=C(O)/C=C/n1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of (E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid?
The InChIKey is DVICTYWHRWAQLZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H7N3O5/c15-10(16)3-4-13-6-12-9-2-1-7(14(18)19)5-8(9)11(13)17/h1-6H,(H,15,16)/b4-3+.
What are the key properties of (E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid?
(E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid has a molecular weight of 261.19 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-nitro-4-oxoquinazolin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 21163888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).