2-chloro-5-nitro-N-(3-phenylpropyl)benzamide

C16H15ClN2O3 — CID 2895710

IUPAC2-chloro-5-nitro-N-(3-phenylpropyl)benzamide
SMILESO=C(NCCCc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H15ClN2O3/c17-15-9-8-13(19(21)22)11-14(15)16(20)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,20)
InChIKeyITYGYCZQMHXSGO-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.61
Rot. Bonds6

About 2-chloro-5-nitro-N-(3-phenylpropyl)benzamide

2-chloro-5-nitro-N-(3-phenylpropyl)benzamide (PubChem CID 2895710) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(3-phenylpropyl)benzamide
PubChem CID2895710
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name2-chloro-5-nitro-N-(3-phenylpropyl)benzamide
SMILESO=C(NCCCc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H15ClN2O3/c17-15-9-8-13(19(21)22)11-14(15)16(20)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,20)
InChIKeyITYGYCZQMHXSGO-UHFFFAOYSA-N
XLogP3.61
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-5-nitrobenzanilide
CID 644213
1-(2-Chloro-5-nitrobenzoyl)-4-phenylpiperazine
CID 710808
(2-Chloro-5-nitrophenyl)[4-(4-fluorophenyl)-1-piperazinyl]methanone
CID 1104888
2-Chloro-4'-nitrobenzanilide
CID 2787761
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
2-chloro-4,5-difluoro-N-(3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}propyl)benzamide
CID 2889488
2-chloro-5-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 3706142
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
5-Amino-2-chloro-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-benzamide
CID 22731487
4-chloro-3-nitro-N-(2-phenylethyl)benzamide
CID 795980
(2-Chloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 717962
Benzamide, N-[2-(4-nitrophenyl)ethyl]-
CID 913108

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(3-phenylpropyl)benzamide?
The IUPAC name of 2-chloro-5-nitro-N-(3-phenylpropyl)benzamide (CID 2895710) is 2-chloro-5-nitro-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-(3-phenylpropyl)benzamide is O=C(NCCCc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-(3-phenylpropyl)benzamide?
The InChIKey is ITYGYCZQMHXSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c17-15-9-8-13(19(21)22)11-14(15)16(20)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,20).
What are the key properties of 2-chloro-5-nitro-N-(3-phenylpropyl)benzamide?
2-chloro-5-nitro-N-(3-phenylpropyl)benzamide has a molecular weight of 318.76 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 2895710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).