(4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C22H21N5O2 — CID 1219408

IUPAC(4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1[C@@H]1[C@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C22H21N5O2/c1-12-8-13(2)20(27(28)29)14(3)18(12)19-16-7-5-4-6-15(16)17(9-23)21(26)22(19,10-24)11-25/h6,8,16,19H,4-5,7,26H2,1-3H3/t16-,19-/m0/s1
InChIKeyLRTDULZLVQAQPA-LPHOPBHVSA-N
MW387.44 g/mol
LogP4.11
Rot. Bonds2

About (4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 1219408) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID1219408
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCc1cc(C)c([N+](=O)[O-])c(C)c1[C@@H]1[C@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C22H21N5O2/c1-12-8-13(2)20(27(28)29)14(3)18(12)19-16-7-5-4-6-15(16)17(9-23)21(26)22(19,10-24)11-25/h6,8,16,19H,4-5,7,26H2,1-3H3/t16-,19-/m0/s1
InChIKeyLRTDULZLVQAQPA-LPHOPBHVSA-N
XLogP4.11
TPSA140.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 1219408) is (4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is Cc1cc(C)c([N+](=O)[O-])c(C)c1[C@@H]1[C@H]2CCCC=C2C(C#N)=C(N)C1(C#N)C#N.
What is the InChIKey of (4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is LRTDULZLVQAQPA-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-12-8-13(2)20(27(28)29)14(3)18(12)19-16-7-5-4-6-15(16)17(9-23)21(26)22(19,10-24)11-25/h6,8,16,19H,4-5,7,26H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of (4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 387.44 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-2-amino-4-(2,4,6-trimethyl-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 1219408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).