2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile

C9H18ClN2OP — CID 57271550

IUPAC2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile
SMILESCC(C)N(C(C)C)C(OP)C(Cl)C#N
InChIInChI=1S/C9H18ClN2OP/c1-6(2)12(7(3)4)9(13-14)8(10)5-11/h6-9H,14H2,1-4H3
InChIKeyNMEBRDSSFAKGRJ-UHFFFAOYSA-N
MW236.68 g/mol
LogP2.37
Rot. Bonds5

About 2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile

2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile (PubChem CID 57271550) has the molecular formula C9H18ClN2OP and a molecular weight of 236.68 g/mol. Its IUPAC name is 2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile.

Molecular Properties

Compound Name2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile
PubChem CID57271550
Molecular FormulaC9H18ClN2OP
Molecular Weight236.68 g/mol
Exact Mass236.08
IUPAC Name2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile
SMILESCC(C)N(C(C)C)C(OP)C(Cl)C#N
InChIInChI=1S/C9H18ClN2OP/c1-6(2)12(7(3)4)9(13-14)8(10)5-11/h6-9H,14H2,1-4H3
InChIKeyNMEBRDSSFAKGRJ-UHFFFAOYSA-N
XLogP2.37
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile?
The IUPAC name of 2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile (CID 57271550) is 2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile.
What is the SMILES notation for 2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile?
The canonical SMILES for 2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile is CC(C)N(C(C)C)C(OP)C(Cl)C#N.
What is the InChIKey of 2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile?
The InChIKey is NMEBRDSSFAKGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN2OP/c1-6(2)12(7(3)4)9(13-14)8(10)5-11/h6-9H,14H2,1-4H3.
What are the key properties of 2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile?
2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile has a molecular weight of 236.68 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[di(propan-2-yl)amino]-3-phosphanyloxypropanenitrile is sourced from PubChem (CID 57271550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).