3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile

C13H17N3O3 — CID 63672083

IUPAC3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile
SMILESCCOc1cc(N(C)C(C)CC#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-4-19-13-9-11(5-6-12(13)16(17)18)15(3)10(2)7-8-14/h5-6,9-10H,4,7H2,1-3H3
InChIKeyBCCLDKWCDDXXSP-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.73
Rot. Bonds6

About 3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile

3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile (PubChem CID 63672083) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile.

Molecular Properties

Compound Name3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile
PubChem CID63672083
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile
SMILESCCOc1cc(N(C)C(C)CC#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-4-19-13-9-11(5-6-12(13)16(17)18)15(3)10(2)7-8-14/h5-6,9-10H,4,7H2,1-3H3
InChIKeyBCCLDKWCDDXXSP-UHFFFAOYSA-N
XLogP2.73
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile
CID 55232164
1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine
CID 115318081
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285812
3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
CID 83267568
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
CID 80828258
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile?
The IUPAC name of 3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile (CID 63672083) is 3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile.
What is the SMILES notation for 3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile?
The canonical SMILES for 3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile is CCOc1cc(N(C)C(C)CC#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile?
The InChIKey is BCCLDKWCDDXXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-4-19-13-9-11(5-6-12(13)16(17)18)15(3)10(2)7-8-14/h5-6,9-10H,4,7H2,1-3H3.
What are the key properties of 3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile?
3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile has a molecular weight of 263.30 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile is sourced from PubChem (CID 63672083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).