6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine

C10H14ClN3 — CID 90050868

IUPAC6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
SMILESC=C1C=C(NC(C)C)C(Cl)=CN=C1N
InChIInChI=1S/C10H14ClN3/c1-6(2)14-9-4-7(3)10(12)13-5-8(9)11/h4-6,14H,3H2,1-2H3,(H2,12,13)
InChIKeyCWVBRHRJZNRCTN-UHFFFAOYSA-N
MW211.70 g/mol
LogP1.88
Rot. Bonds2

About 6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine

6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine (PubChem CID 90050868) has the molecular formula C10H14ClN3 and a molecular weight of 211.70 g/mol. Its IUPAC name is 6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine.

Molecular Properties

Compound Name6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
PubChem CID90050868
Molecular FormulaC10H14ClN3
Molecular Weight211.70 g/mol
Exact Mass211.09
IUPAC Name6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine
SMILESC=C1C=C(NC(C)C)C(Cl)=CN=C1N
InChIInChI=1S/C10H14ClN3/c1-6(2)14-9-4-7(3)10(12)13-5-8(9)11/h4-6,14H,3H2,1-2H3,(H2,12,13)
InChIKeyCWVBRHRJZNRCTN-UHFFFAOYSA-N
XLogP1.88
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.70
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine?
The IUPAC name of 6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine (CID 90050868) is 6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine.
What is the SMILES notation for 6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine?
The canonical SMILES for 6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine is C=C1C=C(NC(C)C)C(Cl)=CN=C1N.
What is the InChIKey of 6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine?
The InChIKey is CWVBRHRJZNRCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3/c1-6(2)14-9-4-7(3)10(12)13-5-8(9)11/h4-6,14H,3H2,1-2H3,(H2,12,13).
What are the key properties of 6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine?
6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine has a molecular weight of 211.70 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methylidene-5-N-propan-2-ylazepine-2,5-diamine is sourced from PubChem (CID 90050868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).