3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide

C10H11N3O3 — CID 169482303

IUPAC3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide
SMILESCc1cc(C=CC(N)=O)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3/c1-6-4-7(2-3-10(12)14)8(11)5-9(6)13(15)16/h2-5H,11H2,1H3,(H2,12,14)
InChIKeyNEIBCVGNJKZVFJ-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.98
Rot. Bonds3

About 3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide

3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide (PubChem CID 169482303) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide
PubChem CID169482303
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide
SMILESCc1cc(C=CC(N)=O)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3/c1-6-4-7(2-3-10(12)14)8(11)5-9(6)13(15)16/h2-5H,11H2,1H3,(H2,12,14)
InChIKeyNEIBCVGNJKZVFJ-UHFFFAOYSA-N
XLogP0.98
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
(Z)-3-(2-hydroxy-3,4-dimethyl-5-nitrophenyl)prop-2-enamide
CID 170877724
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
2-amino-5-methyl-4-nitrophenol
CID 12781867
(E)-3-(5-hydroxy-2-nitrophenyl)prop-2-enamide
CID 70400933
2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline
CID 2749033
3-(2-amino-5-methylphenyl)prop-2-enamide
CID 169481556
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide
CID 169482372
methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169482654
(E)-3-[2-(difluoromethoxy)-5-methyl-4-nitrophenyl]prop-2-enoic acid
CID 171027878
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
(E)-3-(3-hydroxy-4-nitrophenyl)prop-2-enamide
CID 21184793

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide (CID 169482303) is 3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide is Cc1cc(C=CC(N)=O)c(N)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide?
The InChIKey is NEIBCVGNJKZVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-6-4-7(2-3-10(12)14)8(11)5-9(6)13(15)16/h2-5H,11H2,1H3,(H2,12,14).
What are the key properties of 3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide?
3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide has a molecular weight of 221.22 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 169482303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).