N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride

C7H9ClN2O — CID 115194921

IUPACN-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride
SMILESO=C(Cl)NCCc1cc[nH]c1
InChIInChI=1S/C7H9ClN2O/c8-7(11)10-4-2-6-1-3-9-5-6/h1,3,5,9H,2,4H2,(H,10,11)
InChIKeyMOQFBNWQAHSXDH-UHFFFAOYSA-N
MW172.62 g/mol
LogP1.51
Rot. Bonds3

About N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride

N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride (PubChem CID 115194921) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride
PubChem CID115194921
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC NameN-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride
SMILESO=C(Cl)NCCc1cc[nH]c1
InChIInChI=1S/C7H9ClN2O/c8-7(11)10-4-2-6-1-3-9-5-6/h1,3,5,9H,2,4H2,(H,10,11)
InChIKeyMOQFBNWQAHSXDH-UHFFFAOYSA-N
XLogP1.51
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(1H-pyrrol-3-yl)ethylurea
CID 115168515
3-chloro-N-[2-(1H-pyrrol-3-yl)ethyl]propanamide
CID 115162634
3-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115176543
N-[2-(1H-pyrrol-3-yl)ethyl]azetidine-3-carboxamide
CID 115159020
2-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165433
2-(2-chlorophenyl)-N-[2-(1H-pyrrol-3-yl)ethyl]acetamide
CID 110789402
2-(ethylamino)-N-[2-(1H-pyrrol-3-yl)ethyl]acetamide
CID 115158043
1-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181937
N-[2-(1H-pyrrol-3-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 110789374
5-bromo-N-[2-(1H-pyrrol-3-yl)ethyl]furan-2-carboxamide
CID 110795686
2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115187573
2-(2-methoxyphenoxy)-N-[2-(1H-pyrrol-3-yl)ethyl]acetamide
CID 110789371

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride?
The IUPAC name of N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride (CID 115194921) is N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride.
What is the SMILES notation for N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride?
The canonical SMILES for N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride is O=C(Cl)NCCc1cc[nH]c1.
What is the InChIKey of N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride?
The InChIKey is MOQFBNWQAHSXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O/c8-7(11)10-4-2-6-1-3-9-5-6/h1,3,5,9H,2,4H2,(H,10,11).
What are the key properties of N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride?
N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride has a molecular weight of 172.62 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride is sourced from PubChem (CID 115194921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).