2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide

C15H14ClN3O3 — CID 874261

IUPAC2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
SMILESCN(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H14ClN3O3/c1-18(2)11-5-3-10(4-6-11)17-15(20)13-9-12(19(21)22)7-8-14(13)16/h3-9H,1-2H3,(H,17,20)
InChIKeyJUCOTVVEGUEDRE-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.57
Rot. Bonds4

About 2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide

2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide (PubChem CID 874261) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
PubChem CID874261
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
SMILESCN(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H14ClN3O3/c1-18(2)11-5-3-10(4-6-11)17-15(20)13-9-12(19(21)22)7-8-14(13)16/h3-9H,1-2H3,(H,17,20)
InChIKeyJUCOTVVEGUEDRE-UHFFFAOYSA-N
XLogP3.57
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 874387
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide
CID 39753595
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
2-chloro-N-[4-(dimethylamino)phenyl]-4,5-difluorobenzamide
CID 78776354
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
2-chloro-4-[[2-(dimethylamino)-5-nitrobenzoyl]amino]benzamide
CID 55611030
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide (CID 874261) is 2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide is CN(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide?
The InChIKey is JUCOTVVEGUEDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-18(2)11-5-3-10(4-6-11)17-15(20)13-9-12(19(21)22)7-8-14(13)16/h3-9H,1-2H3,(H,17,20).
What are the key properties of 2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide?
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide has a molecular weight of 319.75 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 874261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).