(1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone

C12H10N2O3 — CID 2308530

IUPAC(1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone
SMILESCn1cccc1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O3/c1-13-7-3-6-11(13)12(15)9-4-2-5-10(8-9)14(16)17/h2-8H,1H3
InChIKeyDNYFQKUVLWRPEU-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.16
Rot. Bonds3

About (1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone

(1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone (PubChem CID 2308530) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone
PubChem CID2308530
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name(1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone
SMILESCn1cccc1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O3/c1-13-7-3-6-11(13)12(15)9-4-2-5-10(8-9)14(16)17/h2-8H,1H3
InChIKeyDNYFQKUVLWRPEU-UHFFFAOYSA-N
XLogP2.16
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone (CID 2308530) is (1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone is Cn1cccc1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone?
The InChIKey is DNYFQKUVLWRPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-13-7-3-6-11(13)12(15)9-4-2-5-10(8-9)14(16)17/h2-8H,1H3.
What are the key properties of (1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone?
(1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone has a molecular weight of 230.22 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 2308530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).