(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid

C14H16N2O4 — CID 60973467

IUPAC(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid
SMILESCC1CCCN1c1ccc([N+](=O)[O-])cc1/C=C/C(=O)O
InChIInChI=1S/C14H16N2O4/c1-10-3-2-8-15(10)13-6-5-12(16(19)20)9-11(13)4-7-14(17)18/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)/b7-4+
InChIKeyKXPZOUFBRSUGSQ-QPJJXVBHSA-N
MW276.29 g/mol
LogP2.68
Rot. Bonds4

About (E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid

(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid (PubChem CID 60973467) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid
PubChem CID60973467
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid
SMILESCC1CCCN1c1ccc([N+](=O)[O-])cc1/C=C/C(=O)O
InChIInChI=1S/C14H16N2O4/c1-10-3-2-8-15(10)13-6-5-12(16(19)20)9-11(13)4-7-14(17)18/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)/b7-4+
InChIKeyKXPZOUFBRSUGSQ-QPJJXVBHSA-N
XLogP2.68
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.68
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

1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine
CID 95362194
(E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 114858573
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204
3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76936659
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 29018854
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
1-(2-formyl-4-nitrophenyl)piperidine-3-carboxamide
CID 43083193
(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114069561
N-(3-chlorophenyl)-2-(2-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2959335

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid (CID 60973467) is (E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid is CC1CCCN1c1ccc([N+](=O)[O-])cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid?
The InChIKey is KXPZOUFBRSUGSQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10-3-2-8-15(10)13-6-5-12(16(19)20)9-11(13)4-7-14(17)18/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)/b7-4+.
What are the key properties of (E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid?
(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 60973467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).