2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid

C12H13N3O5 — CID 68612054

IUPAC2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cc([N+](=O)[O-])c(N)cc1C)C(=O)O
InChIInChI=1S/C12H13N3O5/c1-6-3-9(13)11(15(19)20)5-8(6)4-10(12(17)18)14-7(2)16/h3-5H,13H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyDSKPFPTUMMWOMR-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.05
Rot. Bonds4

About 2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid

2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid (PubChem CID 68612054) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid
PubChem CID68612054
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid
SMILESCC(=O)NC(=Cc1cc([N+](=O)[O-])c(N)cc1C)C(=O)O
InChIInChI=1S/C12H13N3O5/c1-6-3-9(13)11(15(19)20)5-8(6)4-10(12(17)18)14-7(2)16/h3-5H,13H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyDSKPFPTUMMWOMR-UHFFFAOYSA-N
XLogP1.05
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 102755666
methyl 2-acetamido-3-(4-amino-3-methyl-5-nitrophenyl)prop-2-enoate
CID 170994031
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide
CID 169482303
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
(E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
CID 113458160
(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 6932994
2-acetamido-3-[2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 4768369
(E)-2-acetamido-3-[4-[[2-nitro-4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 6209796
1-(5-amino-2-methyl-4-nitrophenyl)-2-chloroethanone
CID 171023447
N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide
CID 15295168
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid (CID 68612054) is 2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid is CC(=O)NC(=Cc1cc([N+](=O)[O-])c(N)cc1C)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid?
The InChIKey is DSKPFPTUMMWOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-6-3-9(13)11(15(19)20)5-8(6)4-10(12(17)18)14-7(2)16/h3-5H,13H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid?
2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid has a molecular weight of 279.25 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-amino-2-methyl-5-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 68612054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).