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

C14H13ClN4 — CID 135422895

IUPAC7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC/N=C1\CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1
InChIInChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)
InChIKeyLEAKQIXYSHIHCW-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.96
Rot. Bonds1

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

7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135422895) 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-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135422895
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC/N=C1\CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1
InChIInChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)
InChIKeyLEAKQIXYSHIHCW-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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CID 77379
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CID 87110
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Tepirindole
CID 68915
7-Chloro-1,3-dihydro-5-(1H-pyrrol-2-yl)-2H-1,4-benzodiazepin-2-one
CID 64983
(R,S)-1-(5-chloro-1H-indol-1-yl)propan-2-amine
CID 9855823
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 127036932
1-(5-Chloro-1H-indol-3-yl)propan-2-amine--hydrogen chloride (1/1)
CID 518485
5-Chloro-1H-indole-3-ethylamine monohydrochloride
CID 2827494
2-chloro-6-(1H-pyrrol-3-yl)benzenamine
CID 194654
5-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-2-methyl-1H-indole
CID 10220285
7-chloro-1-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-one; heptane
CID 457993

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135422895) is 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine is C/N=C1\CN=C(c2ccc[nH]2)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is LEAKQIXYSHIHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19).
What are the key properties of 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
7-chloro-N-methyl-5-(1H-pyrrol-2-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-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135422895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).