(2S,3S)-2-isocyanato-3-methylpentane

C7H13NO — CID 95014485

IUPAC(2S,3S)-2-isocyanato-3-methylpentane
SMILESCC[C@H](C)[C@H](C)N=C=O
InChIInChI=1S/C7H13NO/c1-4-6(2)7(3)8-5-9/h6-7H,4H2,1-3H3/t6-,7-/m0/s1
InChIKeyDGCUXHYASUCMCG-BQBZGAKWSA-N
MW127.19 g/mol
LogP1.76
Rot. Bonds3

About (2S,3S)-2-isocyanato-3-methylpentane

(2S,3S)-2-isocyanato-3-methylpentane (PubChem CID 95014485) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (2S,3S)-2-isocyanato-3-methylpentane.

Molecular Properties

Compound Name(2S,3S)-2-isocyanato-3-methylpentane
PubChem CID95014485
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(2S,3S)-2-isocyanato-3-methylpentane
SMILESCC[C@H](C)[C@H](C)N=C=O
InChIInChI=1S/C7H13NO/c1-4-6(2)7(3)8-5-9/h6-7H,4H2,1-3H3/t6-,7-/m0/s1
InChIKeyDGCUXHYASUCMCG-BQBZGAKWSA-N
XLogP1.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-isocyanato-3-methylpentane?
The IUPAC name of (2S,3S)-2-isocyanato-3-methylpentane (CID 95014485) is (2S,3S)-2-isocyanato-3-methylpentane.
What is the SMILES notation for (2S,3S)-2-isocyanato-3-methylpentane?
The canonical SMILES for (2S,3S)-2-isocyanato-3-methylpentane is CC[C@H](C)[C@H](C)N=C=O.
What is the InChIKey of (2S,3S)-2-isocyanato-3-methylpentane?
The InChIKey is DGCUXHYASUCMCG-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-6(2)7(3)8-5-9/h6-7H,4H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (2S,3S)-2-isocyanato-3-methylpentane?
(2S,3S)-2-isocyanato-3-methylpentane has a molecular weight of 127.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-isocyanato-3-methylpentane is sourced from PubChem (CID 95014485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).