3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide

C16H14N4O3 — CID 75523656

IUPAC3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
SMILESN#Cc1cc(NCCc2cccc(C(N)=O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O3/c17-10-13-9-14(4-5-15(13)20(22)23)19-7-6-11-2-1-3-12(8-11)16(18)21/h1-5,8-9,19H,6-7H2,(H2,18,21)
InChIKeyFIOMWCWMPOXANL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.22
Rot. Bonds6

About 3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide

3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide (PubChem CID 75523656) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
PubChem CID75523656
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
SMILESN#Cc1cc(NCCc2cccc(C(N)=O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O3/c17-10-13-9-14(4-5-15(13)20(22)23)19-7-6-11-2-1-3-12(8-11)16(18)21/h1-5,8-9,19H,6-7H2,(H2,18,21)
InChIKeyFIOMWCWMPOXANL-UHFFFAOYSA-N
XLogP2.22
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
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

5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide
CID 167992416
3-[(3-chloro-4-nitroanilino)methyl]benzamide
CID 82863102
3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
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5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
3-[2-(3-nitroanilino)ethyl]benzoic acid
CID 63794948
3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide
CID 71920334
3-[(4-bromo-3-nitroanilino)methyl]benzamide
CID 79758727
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
CID 113414915
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
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2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 115500322

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide?
The IUPAC name of 3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide (CID 75523656) is 3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide is N#Cc1cc(NCCc2cccc(C(N)=O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide?
The InChIKey is FIOMWCWMPOXANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c17-10-13-9-14(4-5-15(13)20(22)23)19-7-6-11-2-1-3-12(8-11)16(18)21/h1-5,8-9,19H,6-7H2,(H2,18,21).
What are the key properties of 3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide?
3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide has a molecular weight of 310.31 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 75523656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).