3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide

C13H15ClN2O4 — CID 115541164

IUPAC3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
SMILESCN(CC1CC(O)C1)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c1-15(7-8-5-9(17)6-8)13(18)10-3-2-4-11(14)12(10)16(19)20/h2-4,8-9,17H,5-7H2,1H3
InChIKeyZBWOIKTUCHLZCQ-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.09
Rot. Bonds4

About 3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide

3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide (PubChem CID 115541164) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
PubChem CID115541164
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
SMILESCN(CC1CC(O)C1)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c1-15(7-8-5-9(17)6-8)13(18)10-3-2-4-11(14)12(10)16(19)20/h2-4,8-9,17H,5-7H2,1H3
InChIKeyZBWOIKTUCHLZCQ-UHFFFAOYSA-N
XLogP2.09
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide
CID 79832037
3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 104839073
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide
CID 115936858
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
CID 79831962
3-chloro-N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzamide
CID 103280755
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
3-chloro-N-cyclopentyl-N-methyl-2-nitrobenzamide
CID 79831168
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide
CID 107031679
3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 103737148
N-[(3-bromocyclobutyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81262623
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide
CID 82771799

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide (CID 115541164) is 3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide is CN(CC1CC(O)C1)C(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide?
The InChIKey is ZBWOIKTUCHLZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-15(7-8-5-9(17)6-8)13(18)10-3-2-4-11(14)12(10)16(19)20/h2-4,8-9,17H,5-7H2,1H3.
What are the key properties of 3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide?
3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide has a molecular weight of 298.73 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 115541164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).