[(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid

C13H18BrN3O4 — CID 175520966

IUPAC[(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid
SMILESC[C@@H](CCCCNC(=O)O)Nc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O4/c1-9(5-2-3-8-15-13(18)19)16-12-10(14)6-4-7-11(12)17(20)21/h4,6-7,9,15-16H,2-3,5,8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyYVZIGSDEVWIABV-VIFPVBQESA-N
MW360.21 g/mol
LogP3.60
Rot. Bonds8

About [(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid

[(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid (PubChem CID 175520966) has the molecular formula C13H18BrN3O4 and a molecular weight of 360.21 g/mol. Its IUPAC name is [(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid
PubChem CID175520966
Molecular FormulaC13H18BrN3O4
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Name[(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid
SMILESC[C@@H](CCCCNC(=O)O)Nc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O4/c1-9(5-2-3-8-15-13(18)19)16-12-10(14)6-4-7-11(12)17(20)21/h4,6-7,9,15-16H,2-3,5,8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyYVZIGSDEVWIABV-VIFPVBQESA-N
XLogP3.60
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
[(5R)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl]carbamic acid
CID 172722165
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
ethyl 2-(2-bromo-6-nitroanilino)acetate
CID 176550415
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847
2-nitro-N-nonan-2-ylaniline
CID 43718170
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
[(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
CID 175520943
(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
CID 168863395

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid?
The IUPAC name of [(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid (CID 175520966) is [(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid.
What is the SMILES notation for [(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid?
The canonical SMILES for [(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid is C[C@@H](CCCCNC(=O)O)Nc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of [(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid?
The InChIKey is YVZIGSDEVWIABV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrN3O4/c1-9(5-2-3-8-15-13(18)19)16-12-10(14)6-4-7-11(12)17(20)21/h4,6-7,9,15-16H,2-3,5,8H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of [(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid?
[(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid has a molecular weight of 360.21 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid is sourced from PubChem (CID 175520966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).