1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine

C10H11Cl2N3O2 — CID 106891740

IUPAC1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C10H11Cl2N3O2/c11-8-3-7(15(16)17)4-9(12)10(8)14-6-1-5(13)2-6/h3-6,14H,1-2,13H2
InChIKeyKMOFIYQLRNABNS-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.80
Rot. Bonds3

About 1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine

1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine (PubChem CID 106891740) has the molecular formula C10H11Cl2N3O2 and a molecular weight of 276.12 g/mol. Its IUPAC name is 1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine
PubChem CID106891740
Molecular FormulaC10H11Cl2N3O2
Molecular Weight276.12 g/mol
Exact Mass275.02
IUPAC Name1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine
SMILESNC1CC(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C10H11Cl2N3O2/c11-8-3-7(15(16)17)4-9(12)10(8)14-6-1-5(13)2-6/h3-6,14H,1-2,13H2
InChIKeyKMOFIYQLRNABNS-UHFFFAOYSA-N
XLogP2.80
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

2-bromo-6-chloro-N-cyclohexyl-4-nitroaniline
CID 50879522
5-(2,6-dichloro-4-nitroanilino)piperidin-2-one
CID 104917416
1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine
CID 63735977
7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 106891832
2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
CID 106891661
2,6-dichloro-N-(1-cyclopentylethyl)-4-nitroaniline
CID 106891570
2,6-difluoro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103828704
2-[[3-(2-chloro-6-methoxycarbonyl-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061727
3-chloro-5-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 107191432
cyclopentyl-[3-(2,6-dichloro-4-nitroanilino)pyrrolidin-1-yl]methanone
CID 133492676
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
2,6-dichloro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106891755

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine (CID 106891740) is 1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine is NC1CC(Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine?
The InChIKey is KMOFIYQLRNABNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3O2/c11-8-3-7(15(16)17)4-9(12)10(8)14-6-1-5(13)2-6/h3-6,14H,1-2,13H2.
What are the key properties of 1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine?
1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine has a molecular weight of 276.12 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine is sourced from PubChem (CID 106891740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).