(E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide

C15H13N3O5 — CID 5278572

IUPAC(E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide
SMILESCn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1/C=C/C(=O)NO
InChIInChI=1S/C15H13N3O5/c1-17-9-11(8-13(17)6-7-14(19)16-21)15(20)10-2-4-12(5-3-10)18(22)23/h2-9,21H,1H3,(H,16,19)/b7-6+
InChIKeyNBQBQLCEBJBVHX-VOTSOKGWSA-N
MW315.29 g/mol
LogP1.68
Rot. Bonds5

About (E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide (PubChem CID 5278572) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide
PubChem CID5278572
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name(E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide
SMILESCn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1/C=C/C(=O)NO
InChIInChI=1S/C15H13N3O5/c1-17-9-11(8-13(17)6-7-14(19)16-21)15(20)10-2-4-12(5-3-10)18(22)23/h2-9,21H,1H3,(H,16,19)/b7-6+
InChIKeyNBQBQLCEBJBVHX-VOTSOKGWSA-N
XLogP1.68
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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

MC1568
CID 11381449
(2E)-N-hydroxy-3-(1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl)prop-2-enamide
CID 10379137
(E)-3-(4-((E)-3-(3-fluorophenyl)-3-oxoprop-1-en-1-yl)-1-methyl-1H-pyrrol-2-yl)-N-hydroxyacrylamide
CID 71433510
4-(3,6,6-Trimethyl-4-Oxo-4,5,6,7-Tetrahydro-1h-Indol-1-Yl)benzamide
CID 11855206
Azachalcone derivative 1
CID 5872358
N-[4-[(E)-3-(1H-pyrrol-2-yl)prop-2-enoyl]phenyl]acetamide
CID 5911428
(1-Methylpyrrol-2-yl)-(3-nitrophenyl)methanone
CID 2308530
(4-Nitrophenyl)-4-pyridinylmethanone
CID 670484
2-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 3303914
(E)-3-(dimethylamino)-1-[4-(1H-pyrrol-1-yl)phenyl]-2-propen-1-one
CID 5928614
(E)-1-(4-nitrophenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6005618
2-(2-Nitro-phenyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxamide
CID 24809727

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide (CID 5278572) is (E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide is Cn1cc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1/C=C/C(=O)NO.
What is the InChIKey of (E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide?
The InChIKey is NBQBQLCEBJBVHX-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-17-9-11(8-13(17)6-7-14(19)16-21)15(20)10-2-4-12(5-3-10)18(22)23/h2-9,21H,1H3,(H,16,19)/b7-6+.
What are the key properties of (E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide has a molecular weight of 315.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 5278572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).