(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid

C13H15N3O5 — CID 103103312

IUPAC(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid
SMILESCCN(CC(N)=O)c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-2-15(8-12(14)17)10-5-3-9(4-6-13(18)19)7-11(10)16(20)21/h3-7H,2,8H2,1H3,(H2,14,17)(H,18,19)/b6-4+
InChIKeyGHTHGTYJUJPXCU-GQCTYLIASA-N
MW293.28 g/mol
LogP1.00
Rot. Bonds7

About (E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid

(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid (PubChem CID 103103312) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid
PubChem CID103103312
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid
SMILESCCN(CC(N)=O)c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-2-15(8-12(14)17)10-5-3-9(4-6-13(18)19)7-11(10)16(20)21/h3-7H,2,8H2,1H3,(H2,14,17)(H,18,19)/b6-4+
InChIKeyGHTHGTYJUJPXCU-GQCTYLIASA-N
XLogP1.00
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43271505
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 76936163
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
(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-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 82730452
3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
CID 76936219
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
CID 54900187

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid (CID 103103312) is (E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid is CCN(CC(N)=O)c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is GHTHGTYJUJPXCU-GQCTYLIASA-N. The full InChI is InChI=1S/C13H15N3O5/c1-2-15(8-12(14)17)10-5-3-9(4-6-13(18)19)7-11(10)16(20)21/h3-7H,2,8H2,1H3,(H2,14,17)(H,18,19)/b6-4+.
What are the key properties of (E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 293.28 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 103103312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).