(1-bromo-3-methylpentyl)carbamic acid

C7H14BrNO2 — CID 88767036

IUPAC(1-bromo-3-methylpentyl)carbamic acid
SMILESCCC(C)CC(Br)NC(=O)O
InChIInChI=1S/C7H14BrNO2/c1-3-5(2)4-6(8)9-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyNRGMHWVEOXSZLZ-UHFFFAOYSA-N
MW224.10 g/mol
LogP2.41
Rot. Bonds4

About (1-bromo-3-methylpentyl)carbamic acid

(1-bromo-3-methylpentyl)carbamic acid (PubChem CID 88767036) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is (1-bromo-3-methylpentyl)carbamic acid.

Molecular Properties

Compound Name(1-bromo-3-methylpentyl)carbamic acid
PubChem CID88767036
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Name(1-bromo-3-methylpentyl)carbamic acid
SMILESCCC(C)CC(Br)NC(=O)O
InChIInChI=1S/C7H14BrNO2/c1-3-5(2)4-6(8)9-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyNRGMHWVEOXSZLZ-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-bromopropylcarbamic acid;hydrobromide
CID 88751632
carbonic acid;3-methylpentane-1,1-diol
CID 87689978
carbonic acid;3-methylpentane
CID 173481374
(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
CID 59874884
1-bromooctylcarbamic acid;hydrobromide
CID 88765955
[(2S)-2-methylbutyl]carbamic acid
CID 147069594
(2R,4S,6S,8S)-2,4,6,8-tetramethyldecanoic acid
CID 163059027
2,4,6,8-tetramethyldecanoic acid
CID 5312348
3-[(2-arsanylacetyl)amino]-5-methylheptanoic acid
CID 173182030
N-(4-methylhexan-2-yl)-2-propan-2-yloxyacetamide
CID 112695628
(1-bromo-2-ethylpentyl)carbamic acid
CID 88764800
2-(5-methylheptan-3-yl)propanedioic acid
CID 175206288

Frequently Asked Questions

What is the IUPAC name of (1-bromo-3-methylpentyl)carbamic acid?
The IUPAC name of (1-bromo-3-methylpentyl)carbamic acid (CID 88767036) is (1-bromo-3-methylpentyl)carbamic acid.
What is the SMILES notation for (1-bromo-3-methylpentyl)carbamic acid?
The canonical SMILES for (1-bromo-3-methylpentyl)carbamic acid is CCC(C)CC(Br)NC(=O)O.
What is the InChIKey of (1-bromo-3-methylpentyl)carbamic acid?
The InChIKey is NRGMHWVEOXSZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-3-5(2)4-6(8)9-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11).
What are the key properties of (1-bromo-3-methylpentyl)carbamic acid?
(1-bromo-3-methylpentyl)carbamic acid has a molecular weight of 224.10 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-3-methylpentyl)carbamic acid is sourced from PubChem (CID 88767036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).