(3,4,4-trichloro-2-methylidenebutyl)carbamic acid

C6H8Cl3NO2 — CID 175088916

IUPAC(3,4,4-trichloro-2-methylidenebutyl)carbamic acid
SMILESC=C(CNC(=O)O)C(Cl)C(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2/c1-3(2-10-6(11)12)4(7)5(8)9/h4-5,10H,1-2H2,(H,11,12)
InChIKeyDMLIAHACIXVOHS-UHFFFAOYSA-N
MW232.49 g/mol
LogP2.22
Rot. Bonds4

About (3,4,4-trichloro-2-methylidenebutyl)carbamic acid

(3,4,4-trichloro-2-methylidenebutyl)carbamic acid (PubChem CID 175088916) has the molecular formula C6H8Cl3NO2 and a molecular weight of 232.49 g/mol. Its IUPAC name is (3,4,4-trichloro-2-methylidenebutyl)carbamic acid.

Molecular Properties

Compound Name(3,4,4-trichloro-2-methylidenebutyl)carbamic acid
PubChem CID175088916
Molecular FormulaC6H8Cl3NO2
Molecular Weight232.49 g/mol
Exact Mass230.96
IUPAC Name(3,4,4-trichloro-2-methylidenebutyl)carbamic acid
SMILESC=C(CNC(=O)O)C(Cl)C(Cl)Cl
InChIInChI=1S/C6H8Cl3NO2/c1-3(2-10-6(11)12)4(7)5(8)9/h4-5,10H,1-2H2,(H,11,12)
InChIKeyDMLIAHACIXVOHS-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bromoprop-2-enylcarbamic acid
CID 118140795
(3-methyl-2-oxobut-3-enyl)carbamic acid
CID 22435573
dichloromethane;2,3,3-trichloropropanoic acid
CID 88783389
(2-cyclopropyl-2-oxoethyl)carbamic acid
CID 135321318
sodium 2-(carboxyamino)acetate
CID 58758121
2-oxobutylcarbamic acid
CID 87278919
2-(carboxyamino)acetic acid;sulfuric acid
CID 87228691
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
2,2-dichloro-N-(hydroxymethyl)acetamide
CID 12832764
[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamic acid
CID 146225835
[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 135240082
aminomethylcarbamic acid
CID 90118648

Frequently Asked Questions

What is the IUPAC name of (3,4,4-trichloro-2-methylidenebutyl)carbamic acid?
The IUPAC name of (3,4,4-trichloro-2-methylidenebutyl)carbamic acid (CID 175088916) is (3,4,4-trichloro-2-methylidenebutyl)carbamic acid.
What is the SMILES notation for (3,4,4-trichloro-2-methylidenebutyl)carbamic acid?
The canonical SMILES for (3,4,4-trichloro-2-methylidenebutyl)carbamic acid is C=C(CNC(=O)O)C(Cl)C(Cl)Cl.
What is the InChIKey of (3,4,4-trichloro-2-methylidenebutyl)carbamic acid?
The InChIKey is DMLIAHACIXVOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl3NO2/c1-3(2-10-6(11)12)4(7)5(8)9/h4-5,10H,1-2H2,(H,11,12).
What are the key properties of (3,4,4-trichloro-2-methylidenebutyl)carbamic acid?
(3,4,4-trichloro-2-methylidenebutyl)carbamic acid has a molecular weight of 232.49 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,4-trichloro-2-methylidenebutyl)carbamic acid is sourced from PubChem (CID 175088916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).