N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide

C13H17ClN2O4 — CID 104784808

IUPACN-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCC(C)CCCl
InChIInChI=1S/C13H17ClN2O4/c1-9(5-6-14)8-15-13(17)11-4-3-10(16(18)19)7-12(11)20-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyYJUPXTYKGHHPNC-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.60
Rot. Bonds7

About N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide

N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide (PubChem CID 104784808) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
PubChem CID104784808
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC NameN-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCC(C)CCCl
InChIInChI=1S/C13H17ClN2O4/c1-9(5-6-14)8-15-13(17)11-4-3-10(16(18)19)7-12(11)20-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyYJUPXTYKGHHPNC-UHFFFAOYSA-N
XLogP2.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
N-(2-amino-3-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104783820
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide
CID 107157781
N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide
CID 114306196
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide
CID 114758144
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
5-chloro-N-(4-chloro-2-methylbutyl)-2-methoxybenzamide
CID 114306224
N-(1,3-dichloro-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104784855
N-(2-bromoprop-2-enyl)-2-methoxy-4-nitrobenzamide
CID 113465196
N,2-dimethoxy-4-nitrobenzamide
CID 44632214

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide (CID 104784808) is N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1C(=O)NCC(C)CCCl.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide?
The InChIKey is YJUPXTYKGHHPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-9(5-6-14)8-15-13(17)11-4-3-10(16(18)19)7-12(11)20-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide?
N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104784808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).