(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid

C14H12N2O4 — CID 170873315

IUPAC(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid
SMILESC/C(=C\c1cccn1-c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H12N2O4/c1-10(14(17)18)9-13-3-2-8-15(13)11-4-6-12(7-5-11)16(19)20/h2-9H,1H3,(H,17,18)/b10-9+
InChIKeyQCLPBOQCMNGPFN-MDZDMXLPSA-N
MW272.26 g/mol
LogP2.87
Rot. Bonds4

About (E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid

(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid (PubChem CID 170873315) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid
PubChem CID170873315
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid
SMILESC/C(=C\c1cccn1-c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H12N2O4/c1-10(14(17)18)9-13-3-2-8-15(13)11-4-6-12(7-5-11)16(19)20/h2-9H,1H3,(H,17,18)/b10-9+
InChIKeyQCLPBOQCMNGPFN-MDZDMXLPSA-N
XLogP2.87
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3921304
N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
CID 1204434
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19544312
N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
CID 5141048
[1-(4-nitrophenyl)pyrrol-2-yl]methanol
CID 894394
(E)-1-(1-ethylpyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19563446
(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142748584
4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 1087199
(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5398415
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2281234
N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2859898
(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
CID 67100204

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid (CID 170873315) is (E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid is C/C(=C\c1cccn1-c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is QCLPBOQCMNGPFN-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-10(14(17)18)9-13-3-2-8-15(13)11-4-6-12(7-5-11)16(19)20/h2-9H,1H3,(H,17,18)/b10-9+.
What are the key properties of (E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid?
(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 170873315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).