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

C19H14ClN5O2 — CID 4631542

IUPAC2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)c([N+](=O)[O-])c2)C2CCCC=C12
InChIInChI=1S/C19H14ClN5O2/c20-15-6-5-11(7-16(15)25(26)27)17-13-4-2-1-3-12(13)14(8-21)18(24)19(17,9-22)10-23/h3,5-7,13,17H,1-2,4,24H2
InChIKeyQTVWGPDDNRVFTD-UHFFFAOYSA-N
MW379.81 g/mol
LogP3.84
Rot. Bonds2

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

2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 4631542) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID4631542
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)c([N+](=O)[O-])c2)C2CCCC=C12
InChIInChI=1S/C19H14ClN5O2/c20-15-6-5-11(7-16(15)25(26)27)17-13-4-2-1-3-12(13)14(8-21)18(24)19(17,9-22)10-23/h3,5-7,13,17H,1-2,4,24H2
InChIKeyQTVWGPDDNRVFTD-UHFFFAOYSA-N
XLogP3.84
TPSA140.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.84
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 2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 4631542) is 2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)c([N+](=O)[O-])c2)C2CCCC=C12.
What is the InChIKey of 2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is QTVWGPDDNRVFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c20-15-6-5-11(7-16(15)25(26)27)17-13-4-2-1-3-12(13)14(8-21)18(24)19(17,9-22)10-23/h3,5-7,13,17H,1-2,4,24H2.
What are the key properties of 2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 379.81 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chloro-3-nitrophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 4631542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).