(hexan-2-ylideneamino) carbamate

C7H14N2O2 — CID 123401355

IUPAC(hexan-2-ylideneamino) carbamate
SMILESCCCCC(C)=NOC(N)=O
InChIInChI=1S/C7H14N2O2/c1-3-4-5-6(2)9-11-7(8)10/h3-5H2,1-2H3,(H2,8,10)
InChIKeyNTIGGXHJQXIPTL-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.65
Rot. Bonds4

About (hexan-2-ylideneamino) carbamate

(hexan-2-ylideneamino) carbamate (PubChem CID 123401355) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is (hexan-2-ylideneamino) carbamate.

Molecular Properties

Compound Name(hexan-2-ylideneamino) carbamate
PubChem CID123401355
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name(hexan-2-ylideneamino) carbamate
SMILESCCCCC(C)=NOC(N)=O
InChIInChI=1S/C7H14N2O2/c1-3-4-5-6(2)9-11-7(8)10/h3-5H2,1-2H3,(H2,8,10)
InChIKeyNTIGGXHJQXIPTL-UHFFFAOYSA-N
XLogP1.65
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (hexan-2-ylideneamino) carbamate?
The IUPAC name of (hexan-2-ylideneamino) carbamate (CID 123401355) is (hexan-2-ylideneamino) carbamate.
What is the SMILES notation for (hexan-2-ylideneamino) carbamate?
The canonical SMILES for (hexan-2-ylideneamino) carbamate is CCCCC(C)=NOC(N)=O.
What is the InChIKey of (hexan-2-ylideneamino) carbamate?
The InChIKey is NTIGGXHJQXIPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-3-4-5-6(2)9-11-7(8)10/h3-5H2,1-2H3,(H2,8,10).
What are the key properties of (hexan-2-ylideneamino) carbamate?
(hexan-2-ylideneamino) carbamate has a molecular weight of 158.20 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (hexan-2-ylideneamino) carbamate is sourced from PubChem (CID 123401355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).