N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline

C12H11N5O4 — CID 42994998

IUPACN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
SMILESCn1cccc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O4/c1-15-6-2-3-10(15)8-13-14-11-5-4-9(16(18)19)7-12(11)17(20)21/h2-8,14H,1H3/b13-8+
InChIKeySOTMZRVWYQKXIA-MDWZMJQESA-N
MW289.25 g/mol
LogP2.29
Rot. Bonds5

About N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline

N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 42994998) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
PubChem CID42994998
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC NameN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
SMILESCn1cccc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O4/c1-15-6-2-3-10(15)8-13-14-11-5-4-9(16(18)19)7-12(11)17(20)21/h2-8,14H,1H3/b13-8+
InChIKeySOTMZRVWYQKXIA-MDWZMJQESA-N
XLogP2.29
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_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

N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 42995023
N-(2-methoxyphenyl)-2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 42995019
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126124527
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,4-dinitroaniline
CID 6132068

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline (CID 42994998) is N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline is Cn1cccc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is SOTMZRVWYQKXIA-MDWZMJQESA-N. The full InChI is InChI=1S/C12H11N5O4/c1-15-6-2-3-10(15)8-13-14-11-5-4-9(16(18)19)7-12(11)17(20)21/h2-8,14H,1H3/b13-8+.
What are the key properties of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline?
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 289.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 42994998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).