1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine

C16H13N3O4 — CID 122577025

IUPAC1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine
SMILESC=CCN=C(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O4/c1-2-11-17-16(12-3-7-14(8-4-12)18(20)21)13-5-9-15(10-6-13)19(22)23/h2-10H,1,11H2
InChIKeyWPISNFXAAVAPJE-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.53
Rot. Bonds6

About 1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine

1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine (PubChem CID 122577025) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine.

Molecular Properties

Compound Name1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine
PubChem CID122577025
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine
SMILESC=CCN=C(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O4/c1-2-11-17-16(12-3-7-14(8-4-12)18(20)21)13-5-9-15(10-6-13)19(22)23/h2-10H,1,11H2
InChIKeyWPISNFXAAVAPJE-UHFFFAOYSA-N
XLogP3.53
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-nitrophenyl)but-3-en-1-one
CID 11735654
but-3-enoyl 4-nitrobenzoate
CID 174533485
prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
CID 15093892
(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8714734
3-(4-nitrophenyl)-3-oxo-N,N-bis(prop-2-enyl)propanamide
CID 102359684
1-(4-nitrophenyl)ethenethiol
CID 175251308
1-(1-fluoroethenyl)-4-nitrobenzene
CID 11205987
1,4-dinitrobenzene;nitrous acid
CID 174371180
1-but-3-enyl-4-nitrobenzene
CID 18993436
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
(NZ)-N-[(4-methylphenyl)-(4-nitrophenyl)methylidene]hydroxylamine;phosphane
CID 172951383

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine?
The IUPAC name of 1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine (CID 122577025) is 1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine.
What is the SMILES notation for 1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine?
The canonical SMILES for 1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine is C=CCN=C(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine?
The InChIKey is WPISNFXAAVAPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-2-11-17-16(12-3-7-14(8-4-12)18(20)21)13-5-9-15(10-6-13)19(22)23/h2-10H,1,11H2.
What are the key properties of 1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine?
1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine has a molecular weight of 311.30 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine is sourced from PubChem (CID 122577025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).