(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid

C13H16N2O4 — CID 43271505

IUPAC(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid
SMILESCCCN(C)c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-3-8-14(2)11-6-4-10(5-7-13(16)17)9-12(11)15(18)19/h4-7,9H,3,8H2,1-2H3,(H,16,17)/b7-5+
InChIKeySVYWPWUFKYUZNE-FNORWQNLSA-N
MW264.28 g/mol
LogP2.54
Rot. Bonds6

About (E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid

(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid (PubChem CID 43271505) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid
PubChem CID43271505
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid
SMILESCCCN(C)c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-3-8-14(2)11-6-4-10(5-7-13(16)17)9-12(11)15(18)19/h4-7,9H,3,8H2,1-2H3,(H,16,17)/b7-5+
InChIKeySVYWPWUFKYUZNE-FNORWQNLSA-N
XLogP2.54
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43264403
(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid
CID 103103312
(E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 82730452
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid (CID 43271505) is (E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid is CCCN(C)c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is SVYWPWUFKYUZNE-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-8-14(2)11-6-4-10(5-7-13(16)17)9-12(11)15(18)19/h4-7,9H,3,8H2,1-2H3,(H,16,17)/b7-5+.
What are the key properties of (E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 43271505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).