1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide

C12H14BrN3O3 — CID 115447730

IUPAC1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide
SMILESNCC1(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CCC1
InChIInChI=1S/C12H14BrN3O3/c13-9-6-8(16(18)19)2-3-10(9)15-11(17)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2,(H,15,17)
InChIKeyJVOFPPKNUORYRD-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.42
Rot. Bonds4

About 1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide

1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide (PubChem CID 115447730) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide
PubChem CID115447730
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide
SMILESNCC1(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CCC1
InChIInChI=1S/C12H14BrN3O3/c13-9-6-8(16(18)19)2-3-10(9)15-11(17)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2,(H,15,17)
InChIKeyJVOFPPKNUORYRD-UHFFFAOYSA-N
XLogP2.42
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.42
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

1-(aminomethyl)-N-(2-bromo-4-iodophenyl)cyclobutane-1-carboxamide
CID 114259927
1-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)cyclohexane-1-carboxamide
CID 107744548
1-(aminomethyl)-N-(2,4-dibromophenyl)cycloheptane-1-carboxamide
CID 115443809
N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
CID 114003676
4-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)oxane-4-carboxamide
CID 107744257
N-(2-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121705
1-(aminomethyl)-N-(4-chloro-2-nitrophenyl)cyclopentane-1-carboxamide
CID 115434825
1-(aminomethyl)-N-(4-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 82708785
1-(aminomethyl)-N-(3-nitrophenyl)cyclopentane-1-carboxamide
CID 81485238
N-(2-bromo-4-nitrophenyl)-3-methylpiperidine-3-carboxamide
CID 63130791
4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide
CID 43710479
1-(aminomethyl)-N-(2-bromophenyl)cyclohexane-1-carboxamide
CID 113309812

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide (CID 115447730) is 1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide is NCC1(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)CCC1.
What is the InChIKey of 1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide?
The InChIKey is JVOFPPKNUORYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-9-6-8(16(18)19)2-3-10(9)15-11(17)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2,(H,15,17).
What are the key properties of 1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide?
1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide has a molecular weight of 328.17 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 115447730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).