ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide

C13H19N3O3 — CID 142269651

IUPACethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide
SMILESCC.CC(C)/C(=N\NC=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O3.C2H6/c1-8(2)11(13-12-7-15)9-4-3-5-10(6-9)14(16)17;1-2/h3-8H,1-2H3,(H,12,15);1-2H3/b13-11+;
InChIKeyUNVQWHGWLYGVMB-BNSHTTSQSA-N
MW265.31 g/mol
LogP2.73
Rot. Bonds5

About ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide

ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide (PubChem CID 142269651) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide.

Molecular Properties

Compound Nameethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide
PubChem CID142269651
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nameethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide
SMILESCC.CC(C)/C(=N\NC=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O3.C2H6/c1-8(2)11(13-12-7-15)9-4-3-5-10(6-9)14(16)17;1-2/h3-8H,1-2H3,(H,12,15);1-2H3/b13-11+;
InChIKeyUNVQWHGWLYGVMB-BNSHTTSQSA-N
XLogP2.73
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
CID 6538181
N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
CID 131849888
ethane;methyl 3-nitrobenzoate
CID 166455377
(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal
CID 91998721
(NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
CID 102550889
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
2-methoxy-2-(3-nitrophenyl)ethenol
CID 71420085
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
CID 6516814
N'-[(Z)-1-(3-nitrophenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351495
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide?
The IUPAC name of ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide (CID 142269651) is ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide.
What is the SMILES notation for ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide?
The canonical SMILES for ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide is CC.CC(C)/C(=N\NC=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide?
The InChIKey is UNVQWHGWLYGVMB-BNSHTTSQSA-N. The full InChI is InChI=1S/C11H13N3O3.C2H6/c1-8(2)11(13-12-7-15)9-4-3-5-10(6-9)14(16)17;1-2/h3-8H,1-2H3,(H,12,15);1-2H3/b13-11+;.
What are the key properties of ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide?
ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide has a molecular weight of 265.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(E)-[2-methyl-1-(3-nitrophenyl)propylidene]amino]formamide is sourced from PubChem (CID 142269651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).