3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid

C18H14N4O5 — CID 69497173

IUPAC3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid
SMILESCOc1c(C=CC(=O)O)cc(-c2cccc([N+](=O)[O-])c2)c2cnc(N)nc12
InChIInChI=1S/C18H14N4O5/c1-27-17-11(5-6-15(23)24)8-13(14-9-20-18(19)21-16(14)17)10-3-2-4-12(7-10)22(25)26/h2-9H,1H3,(H,23,24)(H2,19,20,21)
InChIKeyKUTZZJPBQBTBKM-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.89
Rot. Bonds5

About 3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid

3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid (PubChem CID 69497173) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is 3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid
PubChem CID69497173
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid
SMILESCOc1c(C=CC(=O)O)cc(-c2cccc([N+](=O)[O-])c2)c2cnc(N)nc12
InChIInChI=1S/C18H14N4O5/c1-27-17-11(5-6-15(23)24)8-13(14-9-20-18(19)21-16(14)17)10-3-2-4-12(7-10)22(25)26/h2-9H,1H3,(H,23,24)(H2,19,20,21)
InChIKeyKUTZZJPBQBTBKM-UHFFFAOYSA-N
XLogP2.89
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-methyl-4-(3-nitrophenyl)pyrimidin-2-amine
CID 10331419
3-(8-methoxy-7-nitroquinolin-4-yl)prop-2-enoic acid
CID 166150154
5-(3-nitrophenyl)-4-pyridin-2-ylpyrimidin-2-amine
CID 91398479
2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde
CID 160754801
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
4-(3-nitrophenyl)quinoline-2-carboxamide
CID 70487298
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide
CID 86607722
(E)-3-(2-methoxy-3-phenylphenyl)prop-2-enoic acid
CID 170872372
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
(Z)-3-[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 92908083
(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4600569

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid (CID 69497173) is 3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid is COc1c(C=CC(=O)O)cc(-c2cccc([N+](=O)[O-])c2)c2cnc(N)nc12.
What is the InChIKey of 3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid?
The InChIKey is KUTZZJPBQBTBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-27-17-11(5-6-15(23)24)8-13(14-9-20-18(19)21-16(14)17)10-3-2-4-12(7-10)22(25)26/h2-9H,1H3,(H,23,24)(H2,19,20,21).
What are the key properties of 3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid?
3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid has a molecular weight of 366.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-8-methoxy-5-(3-nitrophenyl)quinazolin-7-yl]prop-2-enoic acid is sourced from PubChem (CID 69497173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).