(Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine

C9H11ClN2O — CID 88880558

IUPAC(Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine
SMILESC=C/C(OC)=c1/cc[nH]/c1=C(/N)Cl
InChIInChI=1S/C9H11ClN2O/c1-3-7(13-2)6-4-5-12-8(6)9(10)11/h3-5,12H,1,11H2,2H3/b7-6+,9-8+
InChIKeyUHSLFJLYXGHJOL-BLHCBFLLSA-N
MW198.65 g/mol
LogP0.22
Rot. Bonds2

About (Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine

(Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine (PubChem CID 88880558) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is (Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine.

Molecular Properties

Compound Name(Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine
PubChem CID88880558
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name(Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine
SMILESC=C/C(OC)=c1/cc[nH]/c1=C(/N)Cl
InChIInChI=1S/C9H11ClN2O/c1-3-7(13-2)6-4-5-12-8(6)9(10)11/h3-5,12H,1,11H2,2H3/b7-6+,9-8+
InChIKeyUHSLFJLYXGHJOL-BLHCBFLLSA-N
XLogP0.22
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine?
The IUPAC name of (Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine (CID 88880558) is (Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine.
What is the SMILES notation for (Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine?
The canonical SMILES for (Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine is C=C/C(OC)=c1/cc[nH]/c1=C(/N)Cl.
What is the InChIKey of (Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine?
The InChIKey is UHSLFJLYXGHJOL-BLHCBFLLSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-3-7(13-2)6-4-5-12-8(6)9(10)11/h3-5,12H,1,11H2,2H3/b7-6+,9-8+.
What are the key properties of (Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine?
(Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine has a molecular weight of 198.65 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-chloro-[(3E)-3-(1-methoxyprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine is sourced from PubChem (CID 88880558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).