1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one

C20H16N4O3 — CID 21327516

IUPAC1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one
SMILESCn1cccc1Cn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H16N4O3/c1-22-11-5-8-16(22)13-23-18-10-9-15(24(26)27)12-17(18)19(21-20(23)25)14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyQXULPTZHKRFDPP-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.36
Rot. Bonds4

About 1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one

1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one (PubChem CID 21327516) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one.

Molecular Properties

Compound Name1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one
PubChem CID21327516
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one
SMILESCn1cccc1Cn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H16N4O3/c1-22-11-5-8-16(22)13-23-18-10-9-15(24(26)27)12-17(18)19(21-20(23)25)14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyQXULPTZHKRFDPP-UHFFFAOYSA-N
XLogP3.36
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
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

5-nitro-3-phenylindazol-1-amine
CID 134910169
1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione
CID 13189093
9-benzyl-3,6-dinitrocarbazole
CID 5059102
4-(4-methylphenyl)-6-nitro-1-(oxan-2-ylmethyl)quinazolin-2-one
CID 21327508
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
10-benzyl-2-nitroacridin-9-one
CID 12751568
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
2-(6-chloro-2-oxo-4-phenylquinazolin-1-yl)acetic acid
CID 45030979
trimethyl-[3-(3-nitrocarbazol-9-yl)propyl]silane
CID 174964795
1-(cyclopropylmethyl)-6-methylsulfonyl-4-phenylquinazolin-2-one
CID 13189055

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one?
The IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one (CID 21327516) is 1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one.
What is the SMILES notation for 1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one?
The canonical SMILES for 1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one is Cn1cccc1Cn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one?
The InChIKey is QXULPTZHKRFDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-22-11-5-8-16(22)13-23-18-10-9-15(24(26)27)12-17(18)19(21-20(23)25)14-6-3-2-4-7-14/h2-12H,13H2,1H3.
What are the key properties of 1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one?
1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one has a molecular weight of 360.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one is sourced from PubChem (CID 21327516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).