3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid

C17H14N4O4 — CID 6426193

IUPAC3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C17H14N4O4/c22-15(23)8-9-18-17-19-14-7-6-12(21(24)25)10-13(14)16(20-17)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,22,23)(H,18,19,20)
InChIKeyHYQZDULDLYKIQV-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.09
Rot. Bonds6

About 3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid

3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid (PubChem CID 6426193) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
PubChem CID6426193
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C17H14N4O4/c22-15(23)8-9-18-17-19-14-7-6-12(21(24)25)10-13(14)16(20-17)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,22,23)(H,18,19,20)
InChIKeyHYQZDULDLYKIQV-UHFFFAOYSA-N
XLogP3.09
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid
CID 1420256
(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate
CID 2056663
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid
CID 4860866
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
[2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone
CID 23735046
3-(3-nitroanilino)propanoic acid
CID 3428930
6-nitro-4-phenyl-2-piperidin-1-ylquinazoline
CID 2893917
N-(2-chloro-4,6-dinitrophenyl)-2-[(6-methyl-4-phenylquinazolin-2-yl)amino]acetamide
CID 4729173
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate
CID 4755551
(6-nitro-2-phenylquinolin-4-yl) N,N-diethylcarbamate
CID 21283644

Frequently Asked Questions

What is the IUPAC name of 3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid (CID 6426193) is 3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid is O=C(O)CCNc1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid?
The InChIKey is HYQZDULDLYKIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c22-15(23)8-9-18-17-19-14-7-6-12(21(24)25)10-13(14)16(20-17)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,22,23)(H,18,19,20).
What are the key properties of 3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid?
3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid has a molecular weight of 338.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid is sourced from PubChem (CID 6426193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).