pentane;(propan-2-ylideneamino) carbamate

C9H20N2O2 — CID 142046526

IUPACpentane;(propan-2-ylideneamino) carbamate
SMILESCC(C)=NOC(N)=O.CCCCC
InChIInChI=1S/C5H12.C4H8N2O2/c1-3-5-4-2;1-3(2)6-8-4(5)7/h3-5H2,1-2H3;1-2H3,(H2,5,7)
InChIKeyVXKLYEJSCNPKBX-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.67
Rot. Bonds3

About pentane;(propan-2-ylideneamino) carbamate

pentane;(propan-2-ylideneamino) carbamate (PubChem CID 142046526) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is pentane;(propan-2-ylideneamino) carbamate.

Molecular Properties

Compound Namepentane;(propan-2-ylideneamino) carbamate
PubChem CID142046526
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Namepentane;(propan-2-ylideneamino) carbamate
SMILESCC(C)=NOC(N)=O.CCCCC
InChIInChI=1S/C5H12.C4H8N2O2/c1-3-5-4-2;1-3(2)6-8-4(5)7/h3-5H2,1-2H3;1-2H3,(H2,5,7)
InChIKeyVXKLYEJSCNPKBX-UHFFFAOYSA-N
XLogP2.67
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.67
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 pentane;(propan-2-ylideneamino) carbamate?
The IUPAC name of pentane;(propan-2-ylideneamino) carbamate (CID 142046526) is pentane;(propan-2-ylideneamino) carbamate.
What is the SMILES notation for pentane;(propan-2-ylideneamino) carbamate?
The canonical SMILES for pentane;(propan-2-ylideneamino) carbamate is CC(C)=NOC(N)=O.CCCCC.
What is the InChIKey of pentane;(propan-2-ylideneamino) carbamate?
The InChIKey is VXKLYEJSCNPKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C4H8N2O2/c1-3-5-4-2;1-3(2)6-8-4(5)7/h3-5H2,1-2H3;1-2H3,(H2,5,7).
What are the key properties of pentane;(propan-2-ylideneamino) carbamate?
pentane;(propan-2-ylideneamino) carbamate has a molecular weight of 188.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;(propan-2-ylideneamino) carbamate is sourced from PubChem (CID 142046526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).