(3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate

C13H11BrN2O4 — CID 18102995

IUPAC(3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C13H11BrN2O4/c1-15-7-11(16(18)19)6-12(15)13(17)20-8-9-3-2-4-10(14)5-9/h2-7H,8H2,1H3
InChIKeyCNPBFIUYVRPQQQ-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.05
Rot. Bonds4

About (3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate

(3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18102995) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is (3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18102995
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name(3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCn1cc([N+](=O)[O-])cc1C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C13H11BrN2O4/c1-15-7-11(16(18)19)6-12(15)13(17)20-8-9-3-2-4-10(14)5-9/h2-7H,8H2,1H3
InChIKeyCNPBFIUYVRPQQQ-UHFFFAOYSA-N
XLogP3.05
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102883
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103073
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531406
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 36822186
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103001
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
N-(4-bromo-2-ethylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 80999065
(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7875383
4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide
CID 60955589
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of (3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate (CID 18102995) is (3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for (3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for (3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate is Cn1cc([N+](=O)[O-])cc1C(=O)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is CNPBFIUYVRPQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-15-7-11(16(18)19)6-12(15)13(17)20-8-9-3-2-4-10(14)5-9/h2-7H,8H2,1H3.
What are the key properties of (3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate?
(3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 339.15 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18102995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).