3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride

C9H14ClNO2 — CID 123230357

IUPAC3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride
SMILESC=CC(=O)N(CCC(=O)Cl)C(C)C
InChIInChI=1S/C9H14ClNO2/c1-4-9(13)11(7(2)3)6-5-8(10)12/h4,7H,1,5-6H2,2-3H3
InChIKeyQMQJHFPIZQPVHR-UHFFFAOYSA-N
MW203.67 g/mol
LogP1.56
Rot. Bonds5

About 3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride

3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride (PubChem CID 123230357) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride.

Molecular Properties

Compound Name3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride
PubChem CID123230357
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride
SMILESC=CC(=O)N(CCC(=O)Cl)C(C)C
InChIInChI=1S/C9H14ClNO2/c1-4-9(13)11(7(2)3)6-5-8(10)12/h4,7H,1,5-6H2,2-3H3
InChIKeyQMQJHFPIZQPVHR-UHFFFAOYSA-N
XLogP1.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yl-N-propylprop-2-enamide
CID 43616586
methyl 2-[propan-2-yl(prop-2-enoyl)amino]acetate
CID 60948405
N,N-di(propan-2-yl)prop-2-enamide;ruthenium
CID 90254621
6-[formyl(prop-2-enoyl)amino]hexanoyl chloride
CID 143435246
propan-2-yl 2-[prop-2-enoyl(propyl)amino]propanoate
CID 134486326
3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride
CID 11223741
N-(piperidin-2-ylmethyl)-N-propan-2-ylprop-2-enamide
CID 106626540
N-[2-[di(prop-2-enoyl)amino]ethyl]-N-prop-2-enoylprop-2-enamide
CID 90960823
N-ethyl-N-hydroxyprop-2-enamide
CID 19022461
N,N-bis(1-hydroxyethyl)prop-2-enamide
CID 22665003
N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide
CID 134438406
N-methyl-N-(3-sulfanylbutyl)prop-2-enamide
CID 141133278

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride?
The IUPAC name of 3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride (CID 123230357) is 3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride.
What is the SMILES notation for 3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride?
The canonical SMILES for 3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride is C=CC(=O)N(CCC(=O)Cl)C(C)C.
What is the InChIKey of 3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride?
The InChIKey is QMQJHFPIZQPVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-4-9(13)11(7(2)3)6-5-8(10)12/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride?
3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride has a molecular weight of 203.67 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(prop-2-enoyl)amino]propanoyl chloride is sourced from PubChem (CID 123230357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).