N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide

C16H17N3O3 — CID 42759910

IUPACN-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3/c1-3-10-18(12-15-5-4-11-17(15)2)16(20)13-6-8-14(9-7-13)19(21)22/h3-9,11H,1,10,12H2,2H3
InChIKeyJQMGPJWNDLDIJX-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.76
Rot. Bonds6

About N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide

N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide (PubChem CID 42759910) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide
PubChem CID42759910
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3/c1-3-10-18(12-15-5-4-11-17(15)2)16(20)13-6-8-14(9-7-13)19(21)22/h3-9,11H,1,10,12H2,2H3
InChIKeyJQMGPJWNDLDIJX-UHFFFAOYSA-N
XLogP2.76
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42763850
N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide
CID 42759947
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42663050
3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide
CID 810067
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42767385
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 4644998
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
CID 4044009
N-[(1-methylpyrrol-2-yl)methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 42759925
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide
CID 42763101
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide
CID 3255182
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide
CID 42759868
ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate
CID 42759938

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide (CID 42759910) is N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide is C=CCN(Cc1cccn1C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide?
The InChIKey is JQMGPJWNDLDIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-10-18(12-15-5-4-11-17(15)2)16(20)13-6-8-14(9-7-13)19(21)22/h3-9,11H,1,10,12H2,2H3.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide?
N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 299.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 42759910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).