benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate

C18H18ClN3O4 — CID 103393094

IUPACbenzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate
SMILESO=C(NC1CC(Nc2cc([N+](=O)[O-])ccc2Cl)C1)OCc1ccccc1
InChIInChI=1S/C18H18ClN3O4/c19-16-7-6-15(22(24)25)10-17(16)20-13-8-14(9-13)21-18(23)26-11-12-4-2-1-3-5-12/h1-7,10,13-14,20H,8-9,11H2,(H,21,23)
InChIKeyYSTLMBPGICEWOT-UHFFFAOYSA-N
MW375.81 g/mol
LogP4.12
Rot. Bonds6

About benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate

benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate (PubChem CID 103393094) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate
PubChem CID103393094
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Namebenzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate
SMILESO=C(NC1CC(Nc2cc([N+](=O)[O-])ccc2Cl)C1)OCc1ccccc1
InChIInChI=1S/C18H18ClN3O4/c19-16-7-6-15(22(24)25)10-17(16)20-13-8-14(9-13)21-18(23)26-11-12-4-2-1-3-5-12/h1-7,10,13-14,20H,8-9,11H2,(H,21,23)
InChIKeyYSTLMBPGICEWOT-UHFFFAOYSA-N
XLogP4.12
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(3,5-dichloroanilino)cyclobutyl]carbamate
CID 103392779
benzyl N-[3-(5-chloro-2-methoxyanilino)cyclobutyl]carbamate
CID 103392787
benzyl N-[3-(4-carbamoyl-3-chloroanilino)cyclobutyl]carbamate
CID 103393137
benzyl N-[3-(2-methoxyanilino)cyclobutyl]carbamate
CID 103392742
4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid
CID 103393121
benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate
CID 103393393
[3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636369
[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636368
benzyl N-[3-[(6-chloro-2-pyridinyl)amino]cyclobutyl]carbamate
CID 103393660
benzyl N-[3-(4-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 103392833
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate (CID 103393094) is benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate is O=C(NC1CC(Nc2cc([N+](=O)[O-])ccc2Cl)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate?
The InChIKey is YSTLMBPGICEWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-16-7-6-15(22(24)25)10-17(16)20-13-8-14(9-13)21-18(23)26-11-12-4-2-1-3-5-12/h1-7,10,13-14,20H,8-9,11H2,(H,21,23).
What are the key properties of benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate?
benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate has a molecular weight of 375.81 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate is sourced from PubChem (CID 103393094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).