7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine

C14H13ClN4 — CID 135499480

IUPAC7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC/N=C1\CN=C(c2cc[nH]c2)c2cc(Cl)ccc2N1
InChIInChI=1S/C14H13ClN4/c1-16-13-8-18-14(9-4-5-17-7-9)11-6-10(15)2-3-12(11)19-13/h2-7,17H,8H2,1H3,(H,16,19)
InChIKeyAXILWGLLAOMDNL-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.96
Rot. Bonds1

About 7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine

7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135499480) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135499480
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC/N=C1\CN=C(c2cc[nH]c2)c2cc(Cl)ccc2N1
InChIInChI=1S/C14H13ClN4/c1-16-13-8-18-14(9-4-5-17-7-9)11-6-10(15)2-3-12(11)19-13/h2-7,17H,8H2,1H3,(H,16,19)
InChIKeyAXILWGLLAOMDNL-UHFFFAOYSA-N
XLogP2.96
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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7-chloro-1-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-one; heptane
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of 7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135499480) is 7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for 7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine is C/N=C1\CN=C(c2cc[nH]c2)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is AXILWGLLAOMDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-16-13-8-18-14(9-4-5-17-7-9)11-6-10(15)2-3-12(11)19-13/h2-7,17H,8H2,1H3,(H,16,19).
What are the key properties of 7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 272.74 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135499480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).