N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide

C16H13ClN4O6 — CID 55799201

IUPACN-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13ClN4O6/c1-2-15(22)18-10-3-4-13(17)14(7-10)19-16(23)9-5-11(20(24)25)8-12(6-9)21(26)27/h3-8H,2H2,1H3,(H,18,22)(H,19,23)
InChIKeySWBBLRYOANJJIV-UHFFFAOYSA-N
MW392.76 g/mol
LogP3.76
Rot. Bonds6

About N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide

N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide (PubChem CID 55799201) has the molecular formula C16H13ClN4O6 and a molecular weight of 392.76 g/mol. Its IUPAC name is N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide
PubChem CID55799201
Molecular FormulaC16H13ClN4O6
Molecular Weight392.76 g/mol
Exact Mass392.05
IUPAC NameN-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13ClN4O6/c1-2-15(22)18-10-3-4-13(17)14(7-10)19-16(23)9-5-11(20(24)25)8-12(6-9)21(26)27/h3-8H,2H2,1H3,(H,18,22)(H,19,23)
InChIKeySWBBLRYOANJJIV-UHFFFAOYSA-N
XLogP3.76
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-chloro-5-(propanoylamino)phenyl]-2-nitrobenzamide
CID 895181
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(5-acetamido-2-chlorophenyl)-4-nitrobenzamide
CID 47064408
N-[2-chloro-5-(propanoylamino)phenyl]-4-ethylbenzamide
CID 2995153
N-(3-benzamido-4-chlorophenyl)-3-nitrobenzamide
CID 4620848
5-nitro-1-N,3-N-bis(2,4,5-trichlorophenyl)benzene-1,3-dicarboxamide
CID 3379159
N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22776195
N-(2-chloro-5-nitrophenyl)-4-ethylbenzamide
CID 17102145
N-[2-chloro-5-(propanoylamino)phenyl]-4-ethoxy-3-methoxybenzamide
CID 55799038
N-[2-chloro-5-(propanoylamino)phenyl]-4-pentoxybenzamide
CID 55799104
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
CID 43701444
N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
CID 55799136

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide (CID 55799201) is N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide?
The InChIKey is SWBBLRYOANJJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O6/c1-2-15(22)18-10-3-4-13(17)14(7-10)19-16(23)9-5-11(20(24)25)8-12(6-9)21(26)27/h3-8H,2H2,1H3,(H,18,22)(H,19,23).
What are the key properties of N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide?
N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide has a molecular weight of 392.76 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(propanoylamino)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 55799201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).