N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine

C16H18N2O2 — CID 87199171

IUPACN,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine
SMILESCN(C)C1([N+](=O)[O-])C=CC(/C=C/c2ccccc2)=CC1
InChIInChI=1S/C16H18N2O2/c1-17(2)16(18(19)20)12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3/b9-8+
InChIKeySRPLDZLITPDPBI-CMDGGOBGSA-N
MW270.33 g/mol
LogP3.12
Rot. Bonds4

About N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine

N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine (PubChem CID 87199171) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine
PubChem CID87199171
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine
SMILESCN(C)C1([N+](=O)[O-])C=CC(/C=C/c2ccccc2)=CC1
InChIInChI=1S/C16H18N2O2/c1-17(2)16(18(19)20)12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3/b9-8+
InChIKeySRPLDZLITPDPBI-CMDGGOBGSA-N
XLogP3.12
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N',1-N'-dimethyl-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-diamine
CID 174761842
5,5-dichloro-2-(2-phenylethenyl)cyclohexa-1,3-diene
CID 152771326
2,5,5-tris(2-phenylethenyl)cyclohexa-1,3-diene
CID 154438917
1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine
CID 57353442
1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-ol
CID 70055728
trihydroxy-[4-(2-phenylethenyl)-1-trihydroxysilylcyclohexa-2,4-dien-1-yl]silane
CID 70014607
1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70447229
N,N-diphenyl-1,4-bis[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine
CID 70267811
[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 70209671
N,N-dimethylmethanamine;stilbene
CID 174368184
1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole
CID 70039817
4-(2-phenylethenyl)cyclohexa-2,4-dien-1-one
CID 67648697

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine (CID 87199171) is N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine is CN(C)C1([N+](=O)[O-])C=CC(/C=C/c2ccccc2)=CC1.
What is the InChIKey of N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine?
The InChIKey is SRPLDZLITPDPBI-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-17(2)16(18(19)20)12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3/b9-8+.
What are the key properties of N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine?
N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine has a molecular weight of 270.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-nitro-4-[(E)-2-phenylethenyl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 87199171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).