[2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone

C19H18N2O3 — CID 146306175

IUPAC[2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(/C=C/C2CCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O3/c22-19(15-5-2-1-3-6-15)17-13-14(9-11-18(17)21(23)24)8-10-16-7-4-12-20-16/h1-3,5-6,8-11,13,16,20H,4,7,12H2/b10-8+
InChIKeyLISBSDPKOZLVLB-CSKARUKUSA-N
MW322.36 g/mol
LogP3.59
Rot. Bonds5

About [2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone

[2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone (PubChem CID 146306175) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone
PubChem CID146306175
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(/C=C/C2CCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O3/c22-19(15-5-2-1-3-6-15)17-13-14(9-11-18(17)21(23)24)8-10-16-7-4-12-20-16/h1-3,5-6,8-11,13,16,20H,4,7,12H2/b10-8+
InChIKeyLISBSDPKOZLVLB-CSKARUKUSA-N
XLogP3.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(cyclopentylidenemethyl)-2-nitrophenyl]-phenylmethanone
CID 146306159
[5-[(E)-2-(5-bromofuran-2-yl)ethenyl]-2-nitrophenyl]-phenylmethanone
CID 146306094
[2-nitro-5-[2-(5-phenylfuran-2-yl)ethenyl]phenyl]-phenylmethanone
CID 146306172
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
(4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol
CID 174283855
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
2-[2-[2-nitro-6-(trifluoromethyl)phenyl]ethenyl]piperidine
CID 141463107
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132

Frequently Asked Questions

What is the IUPAC name of [2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone?
The IUPAC name of [2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone (CID 146306175) is [2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone?
The canonical SMILES for [2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(/C=C/C2CCCN2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone?
The InChIKey is LISBSDPKOZLVLB-CSKARUKUSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-19(15-5-2-1-3-6-15)17-13-14(9-11-18(17)21(23)24)8-10-16-7-4-12-20-16/h1-3,5-6,8-11,13,16,20H,4,7,12H2/b10-8+.
What are the key properties of [2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone?
[2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone has a molecular weight of 322.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-5-[(E)-2-pyrrolidin-2-ylethenyl]phenyl]-phenylmethanone is sourced from PubChem (CID 146306175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).