3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol

C12H15ClN2O3 — CID 104839073

IUPAC3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-14(7-8-5-9(16)6-8)11-4-2-3-10(13)12(11)15(17)18/h2-4,8-9,16H,5-7H2,1H3
InChIKeyWQEDPNNEPJHLNC-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.46
Rot. Bonds4

About 3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol

3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol (PubChem CID 104839073) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
PubChem CID104839073
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-14(7-8-5-9(16)6-8)11-4-2-3-10(13)12(11)15(17)18/h2-4,8-9,16H,5-7H2,1H3
InChIKeyWQEDPNNEPJHLNC-UHFFFAOYSA-N
XLogP2.46
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.46
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-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
CID 115541164
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
CID 104839087
N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 104839457
3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline
CID 104838880
N-(3-chloro-2-nitrophenyl)-N-methylazetidin-3-amine
CID 104839405
3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide
CID 82995593
3-chloro-N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzamide
CID 103280755
3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106127905
N-(cyclobutylmethyl)-3-hydrazinyl-N-methyl-2-nitroaniline
CID 80918855
3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide
CID 79832037
3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-2-nitroaniline
CID 55172215

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol?
The IUPAC name of 3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol (CID 104839073) is 3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol is CN(CC1CC(O)C1)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol?
The InChIKey is WQEDPNNEPJHLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-14(7-8-5-9(16)6-8)11-4-2-3-10(13)12(11)15(17)18/h2-4,8-9,16H,5-7H2,1H3.
What are the key properties of 3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol?
3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol has a molecular weight of 270.72 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-N-methyl-2-nitroanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 104839073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).