N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide

C14H17ClN2O3 — CID 114300703

IUPACN-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC2(CCl)CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-10-5-4-6-11(12(10)17(19)20)13(18)16-14(9-15)7-2-3-8-14/h4-6H,2-3,7-9H2,1H3,(H,16,18)
InChIKeyDYBPLWVTWZSBRO-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.18
Rot. Bonds4

About N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide

N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide (PubChem CID 114300703) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide
PubChem CID114300703
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC NameN-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NC2(CCl)CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O3/c1-10-5-4-6-11(12(10)17(19)20)13(18)16-14(9-15)7-2-3-8-14/h4-6H,2-3,7-9H2,1H3,(H,16,18)
InChIKeyDYBPLWVTWZSBRO-UHFFFAOYSA-N
XLogP3.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
5-chloro-N-[1-(chloromethyl)cyclopentyl]-2-methylbenzamide
CID 82891196
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
CID 114170466
N-cyclopentyl-3-methyl-2-nitrobenzamide
CID 890353
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
2-bromo-N-[1-(chloromethyl)cyclopentyl]-5-methylbenzamide
CID 114300743
N-[1-(chloromethyl)cyclopentyl]-2-fluoro-5-methylbenzamide
CID 113272385
3-bromo-N-[1-(chloromethyl)cyclopentyl]-2-fluorobenzamide
CID 107956670
3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62540214
2-bromo-N-[1-(chloromethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 107983965

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide (CID 114300703) is N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NC2(CCl)CCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide?
The InChIKey is DYBPLWVTWZSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-10-5-4-6-11(12(10)17(19)20)13(18)16-14(9-15)7-2-3-8-14/h4-6H,2-3,7-9H2,1H3,(H,16,18).
What are the key properties of N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide?
N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide has a molecular weight of 296.75 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclopentyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 114300703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).