(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one

C19H13N3O5 — CID 19561006

IUPAC(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccn1-c1cccc([N+](=O)[O-])c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H13N3O5/c23-19(17-8-1-2-9-18(17)22(26)27)11-10-14-7-4-12-20(14)15-5-3-6-16(13-15)21(24)25/h1-13H/b11-10+
InChIKeyONYUQNGDAFKBJL-ZHACJKMWSA-N
MW363.33 g/mol
LogP4.19
Rot. Bonds6

About (E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one

(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (PubChem CID 19561006) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is (E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
PubChem CID19561006
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC Name(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccn1-c1cccc([N+](=O)[O-])c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H13N3O5/c23-19(17-8-1-2-9-18(17)22(26)27)11-10-14-7-4-12-20(14)15-5-3-6-16(13-15)21(24)25/h1-13H/b11-10+
InChIKeyONYUQNGDAFKBJL-ZHACJKMWSA-N
XLogP4.19
TPSA108.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19543231
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19566726
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19544312
2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060
(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562657
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447990
2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 4045024
(E)-1-(5-benzylthiophen-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19561490
3-(methylamino)-1-(2-nitrophenyl)prop-2-en-1-one
CID 75609461
(E)-2-naphthalen-2-yl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 124551275
(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9447942

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (CID 19561006) is (E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is O=C(/C=C/c1cccn1-c1cccc([N+](=O)[O-])c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is ONYUQNGDAFKBJL-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H13N3O5/c23-19(17-8-1-2-9-18(17)22(26)27)11-10-14-7-4-12-20(14)15-5-3-6-16(13-15)21(24)25/h1-13H/b11-10+.
What are the key properties of (E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 363.33 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19561006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).