2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride

C6H10ClN3O — CID 88833013

IUPAC2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride
SMILES[H]/N=C(\N)N(CC=C)CC(=O)Cl
InChIInChI=1S/C6H10ClN3O/c1-2-3-10(6(8)9)4-5(7)11/h2H,1,3-4H2,(H3,8,9)
InChIKeyHFILUQFZKPETHQ-UHFFFAOYSA-N
MW175.62 g/mol
LogP0.13
Rot. Bonds4

About 2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride

2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride (PubChem CID 88833013) has the molecular formula C6H10ClN3O and a molecular weight of 175.62 g/mol. Its IUPAC name is 2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride.

Molecular Properties

Compound Name2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride
PubChem CID88833013
Molecular FormulaC6H10ClN3O
Molecular Weight175.62 g/mol
Exact Mass175.05
IUPAC Name2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride
SMILES[H]/N=C(\N)N(CC=C)CC(=O)Cl
InChIInChI=1S/C6H10ClN3O/c1-2-3-10(6(8)9)4-5(7)11/h2H,1,3-4H2,(H3,8,9)
InChIKeyHFILUQFZKPETHQ-UHFFFAOYSA-N
XLogP0.13
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.62
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-enyl-1-prop-2-enylsulfonylguanidine
CID 174278110
1-(diaminomethylideneamino)-1-prop-2-enylguanidine
CID 91460470
1-phenyl-1-prop-2-enylguanidine
CID 95911307
bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid
CID 87059651
3-[bis(prop-2-enyl)amino]prop-2-enamide
CID 87667924
prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate
CID 173402457
2-[carbamimidoyl(2-oxopropyl)amino]acetic acid
CID 118322379
2,2,2-trichloro-N,N-bis(prop-2-enyl)acetamide
CID 736559
1-carbamimidoyl-1,3,3-tris(hydroxymethyl)urea
CID 156855314
2-[bis(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79285413
N,N-bis(prop-2-enyl)carbamoyl fluoride
CID 21354913
1,1-bis(ethenyl)guanidine
CID 174821814

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride?
The IUPAC name of 2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride (CID 88833013) is 2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride.
What is the SMILES notation for 2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride?
The canonical SMILES for 2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride is [H]/N=C(\N)N(CC=C)CC(=O)Cl.
What is the InChIKey of 2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride?
The InChIKey is HFILUQFZKPETHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3O/c1-2-3-10(6(8)9)4-5(7)11/h2H,1,3-4H2,(H3,8,9).
What are the key properties of 2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride?
2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride has a molecular weight of 175.62 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(prop-2-enyl)amino]acetyl chloride is sourced from PubChem (CID 88833013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).