N-[chloro(cyano)methyl]-3,5-dinitrobenzamide

C9H5ClN4O5 — CID 141297904

IUPACN-[chloro(cyano)methyl]-3,5-dinitrobenzamide
SMILESN#CC(Cl)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H5ClN4O5/c10-8(4-11)12-9(15)5-1-6(13(16)17)3-7(2-5)14(18)19/h1-3,8H,(H,12,15)
InChIKeyZHOIOIDNUFTMOT-UHFFFAOYSA-N
MW284.62 g/mol
LogP1.32
Rot. Bonds4

About N-[chloro(cyano)methyl]-3,5-dinitrobenzamide

N-[chloro(cyano)methyl]-3,5-dinitrobenzamide (PubChem CID 141297904) has the molecular formula C9H5ClN4O5 and a molecular weight of 284.62 g/mol. Its IUPAC name is N-[chloro(cyano)methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[chloro(cyano)methyl]-3,5-dinitrobenzamide
PubChem CID141297904
Molecular FormulaC9H5ClN4O5
Molecular Weight284.62 g/mol
Exact Mass283.99
IUPAC NameN-[chloro(cyano)methyl]-3,5-dinitrobenzamide
SMILESN#CC(Cl)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H5ClN4O5/c10-8(4-11)12-9(15)5-1-6(13(16)17)3-7(2-5)14(18)19/h1-3,8H,(H,12,15)
InChIKeyZHOIOIDNUFTMOT-UHFFFAOYSA-N
XLogP1.32
TPSA139.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.62
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide
CID 78995072
N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
CID 112688314
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-(1-cyclopropylethyl)-3,5-dinitrobenzamide
CID 47113794
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209605
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
N-acetyl-3,5-dinitrobenzamide
CID 142668942
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279

Frequently Asked Questions

What is the IUPAC name of N-[chloro(cyano)methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[chloro(cyano)methyl]-3,5-dinitrobenzamide (CID 141297904) is N-[chloro(cyano)methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[chloro(cyano)methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[chloro(cyano)methyl]-3,5-dinitrobenzamide is N#CC(Cl)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[chloro(cyano)methyl]-3,5-dinitrobenzamide?
The InChIKey is ZHOIOIDNUFTMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4O5/c10-8(4-11)12-9(15)5-1-6(13(16)17)3-7(2-5)14(18)19/h1-3,8H,(H,12,15).
What are the key properties of N-[chloro(cyano)methyl]-3,5-dinitrobenzamide?
N-[chloro(cyano)methyl]-3,5-dinitrobenzamide has a molecular weight of 284.62 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro(cyano)methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 141297904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).