(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid

C14H16N2O4 — CID 43264403

IUPAC(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
SMILESCCN(c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H16N2O4/c1-2-15(11-5-6-11)12-7-3-10(4-8-14(17)18)9-13(12)16(19)20/h3-4,7-9,11H,2,5-6H2,1H3,(H,17,18)/b8-4+
InChIKeyXMLFABOSYJBLHB-XBXARRHUSA-N
MW276.29 g/mol
LogP2.68
Rot. Bonds6

About (E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid

(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid (PubChem CID 43264403) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
PubChem CID43264403
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
SMILESCCN(c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H16N2O4/c1-2-15(11-5-6-11)12-7-3-10(4-8-14(17)18)9-13(12)16(19)20/h3-4,7-9,11H,2,5-6H2,1H3,(H,17,18)/b8-4+
InChIKeyXMLFABOSYJBLHB-XBXARRHUSA-N
XLogP2.68
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': '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-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 82730452
(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43271505
(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid
CID 103103312
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
4-[ethyl(pyrrolidin-3-yl)amino]-3-nitrobenzamide
CID 63299887
N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline
CID 142800295
3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
CID 82769713
ethyl 2-(N-cyclopropyl-4-methoxy-2-nitroanilino)acetate
CID 62004608

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid (CID 43264403) is (E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid is CCN(c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of (E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is XMLFABOSYJBLHB-XBXARRHUSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-15(11-5-6-11)12-7-3-10(4-8-14(17)18)9-13(12)16(19)20/h3-4,7-9,11H,2,5-6H2,1H3,(H,17,18)/b8-4+.
What are the key properties of (E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 43264403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).