(3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile

C11H13N3 — CID 130654199

IUPAC(3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile
SMILESCc1cc(C#N)c2c(c1N)CC[C@@H]2N
InChIInChI=1S/C11H13N3/c1-6-4-7(5-12)10-8(11(6)14)2-3-9(10)13/h4,9H,2-3,13-14H2,1H3/t9-/m0/s1
InChIKeyNXTWDAUZOJVNMX-VIFPVBQESA-N
MW187.25 g/mol
LogP1.39
Rot. Bonds

About (3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile

(3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 130654199) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is (3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

Compound Name(3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile
PubChem CID130654199
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name(3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile
SMILESCc1cc(C#N)c2c(c1N)CC[C@@H]2N
InChIInChI=1S/C11H13N3/c1-6-4-7(5-12)10-8(11(6)14)2-3-9(10)13/h4,9H,2-3,13-14H2,1H3/t9-/m0/s1
InChIKeyNXTWDAUZOJVNMX-VIFPVBQESA-N
XLogP1.39
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile?
The IUPAC name of (3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile (CID 130654199) is (3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile.
What is the SMILES notation for (3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile?
The canonical SMILES for (3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile is Cc1cc(C#N)c2c(c1N)CC[C@@H]2N.
What is the InChIKey of (3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile?
The InChIKey is NXTWDAUZOJVNMX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13N3/c1-6-4-7(5-12)10-8(11(6)14)2-3-9(10)13/h4,9H,2-3,13-14H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile?
(3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 187.25 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-diamino-6-methyl-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 130654199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).