1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide

C15H20BrN3O3 — CID 133388933

IUPAC1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCN(C)C(=O)C1(CNc2cc(Br)ccc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C15H20BrN3O3/c1-18(2)14(20)15(7-3-4-8-15)10-17-12-9-11(16)5-6-13(12)19(21)22/h5-6,9,17H,3-4,7-8,10H2,1-2H3
InChIKeyPWHFWHZHCUZBIF-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.42
Rot. Bonds5

About 1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 133388933) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is 1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID133388933
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC Name1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCN(C)C(=O)C1(CNc2cc(Br)ccc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C15H20BrN3O3/c1-18(2)14(20)15(7-3-4-8-15)10-17-12-9-11(16)5-6-13(12)19(21)22/h5-6,9,17H,3-4,7-8,10H2,1-2H3
InChIKeyPWHFWHZHCUZBIF-UHFFFAOYSA-N
XLogP3.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.42
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

1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
[1-(5-bromo-2-nitroanilino)cyclohexyl]methanol
CID 65343189
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
[3-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-4-nitrophenyl]methanol
CID 133491614

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 133388933) is 1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide is CN(C)C(=O)C1(CNc2cc(Br)ccc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is PWHFWHZHCUZBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3/c1-18(2)14(20)15(7-3-4-8-15)10-17-12-9-11(16)5-6-13(12)19(21)22/h5-6,9,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 370.25 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-nitroanilino)methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 133388933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).