(4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid

C8H11ClINO2 — CID 175234993

IUPAC(4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid
SMILESC#CCN(CCC(I)CCl)C(=O)O
InChIInChI=1S/C8H11ClINO2/c1-2-4-11(8(12)13)5-3-7(10)6-9/h1,7H,3-6H2,(H,12,13)
InChIKeyIKJWGPWYJZGMEE-UHFFFAOYSA-N
MW315.54 g/mol
LogP2.03
Rot. Bonds5

About (4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid

(4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid (PubChem CID 175234993) has the molecular formula C8H11ClINO2 and a molecular weight of 315.54 g/mol. Its IUPAC name is (4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid.

Molecular Properties

Compound Name(4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid
PubChem CID175234993
Molecular FormulaC8H11ClINO2
Molecular Weight315.54 g/mol
Exact Mass314.95
IUPAC Name(4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid
SMILESC#CCN(CCC(I)CCl)C(=O)O
InChIInChI=1S/C8H11ClINO2/c1-2-4-11(8(12)13)5-3-7(10)6-9/h1,7H,3-6H2,(H,12,13)
InChIKeyIKJWGPWYJZGMEE-UHFFFAOYSA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid?
The IUPAC name of (4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid (CID 175234993) is (4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid.
What is the SMILES notation for (4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid?
The canonical SMILES for (4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid is C#CCN(CCC(I)CCl)C(=O)O.
What is the InChIKey of (4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid?
The InChIKey is IKJWGPWYJZGMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClINO2/c1-2-4-11(8(12)13)5-3-7(10)6-9/h1,7H,3-6H2,(H,12,13).
What are the key properties of (4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid?
(4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid has a molecular weight of 315.54 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-iodobutyl)-prop-2-ynylcarbamic acid is sourced from PubChem (CID 175234993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).