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

C12H12N2O3 — CID 101079931

IUPAC(1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol
SMILESCn1ccc(C(O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O3/c1-13-7-6-9(8-13)12(15)10-4-2-3-5-11(10)14(16)17/h2-8,12,15H,1H3
InChIKeyVCOVWWGGKFEELR-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.02
Rot. Bonds3

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

(1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol (PubChem CID 101079931) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol.

Molecular Properties

Compound Name(1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol
PubChem CID101079931
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol
SMILESCn1ccc(C(O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O3/c1-13-7-6-9(8-13)12(15)10-4-2-3-5-11(10)14(16)17/h2-8,12,15H,1H3
InChIKeyVCOVWWGGKFEELR-UHFFFAOYSA-N
XLogP2.02
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
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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Related Compounds

N-methoxyindole-3-carbinol
CID 398553
[2-(Pyridin-3-ylmethylideneamino)phenyl]methanol
CID 4677912
1-[2-Hydroxy-2-(4-nitrophenyl)ethyl]pyridinium
CID 23723162
[1-(4-nitrobenzyl)-1H-indol-3-yl]methanol
CID 955519
(1-Oxido-4-pyridinyl)(phenyl)methanol
CID 11841629
[1-[(3-Nitrophenyl)methyl]indol-3-yl]methanol
CID 17604261
[1-Benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol
CID 57403125
(1-Oxidopyridin-1-ium-3-yl)-phenylmethanol
CID 264091
Indole-3-methanol, alpha-((dimethylamino)methyl)-1-ethyl-
CID 21217
Indole-3-methanol, alpha-((dimethylamino)methyl)-1-methyl-
CID 39131
2-[5-(1-Methylpyrrolidin-2-yl)-2-pyridinyl]-1-phenylethanol
CID 44399089
Brn 0412717
CID 59067

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol?
The IUPAC name of (1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol (CID 101079931) is (1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol.
What is the SMILES notation for (1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol?
The canonical SMILES for (1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol is Cn1ccc(C(O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol?
The InChIKey is VCOVWWGGKFEELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-13-7-6-9(8-13)12(15)10-4-2-3-5-11(10)14(16)17/h2-8,12,15H,1H3.
What are the key properties of (1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol?
(1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol has a molecular weight of 232.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-3-yl)-(2-nitrophenyl)methanol is sourced from PubChem (CID 101079931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).