1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate

C19H15N4O4- — CID 4755551

IUPAC1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate
SMILESO=C([O-])C1CCCN1c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C19H16N4O4/c24-18(25)16-7-4-10-22(16)19-20-15-9-8-13(23(26)27)11-14(15)17(21-19)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,24,25)/p-1
InChIKeyKHZHXXAKYKPGCN-UHFFFAOYSA-M
MW363.35 g/mol
LogP1.92
Rot. Bonds4

About 1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate

1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate (PubChem CID 4755551) has the molecular formula C19H15N4O4- and a molecular weight of 363.35 g/mol. Its IUPAC name is 1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate
PubChem CID4755551
Molecular FormulaC19H15N4O4-
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Name1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate
SMILESO=C([O-])C1CCCN1c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C19H16N4O4/c24-18(25)16-7-4-10-22(16)19-20-15-9-8-13(23(26)27)11-14(15)17(21-19)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,24,25)/p-1
InChIKeyKHZHXXAKYKPGCN-UHFFFAOYSA-M
XLogP1.92
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

6-nitro-4-phenyl-2-piperidin-1-ylquinazoline
CID 2893917
(2R)-1-(4-phenylquinazolin-2-yl)pyrrolidine-2-carboxamide
CID 34039994
[(2R)-1-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
CID 6964409
5-[4-(6-nitro-4-phenylquinazolin-2-yl)piperazin-1-yl]-5-oxopentanoic acid
CID 4860866
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
ethyl 1-(6-methyl-4-phenylquinazolin-2-yl)piperidine-2-carboxylate
CID 4552361
3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 6426193
(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate
CID 2056663
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid
CID 1420256
1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 61147514
6-methyl-2-(2-methylpiperidin-1-yl)-4-phenylquinazoline
CID 16616241

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of 1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate (CID 4755551) is 1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for 1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate is O=C([O-])C1CCCN1c1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is KHZHXXAKYKPGCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N4O4/c24-18(25)16-7-4-10-22(16)19-20-15-9-8-13(23(26)27)11-14(15)17(21-19)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,24,25)/p-1.
What are the key properties of 1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate?
1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 363.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-4-phenylquinazolin-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 4755551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).