4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

C14H13FN4O2 — CID 107334428

IUPAC4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2cc(F)cc([N+](=O)[O-])c2)cc(C#N)n1C
InChIInChI=1S/C14H13FN4O2/c1-9-10(3-14(7-16)18(9)2)8-17-12-4-11(15)5-13(6-12)19(20)21/h3-6,17H,8H2,1-2H3
InChIKeyGFTMWHURUZXBLM-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.86
Rot. Bonds4

About 4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 107334428) has the molecular formula C14H13FN4O2 and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID107334428
Molecular FormulaC14H13FN4O2
Molecular Weight288.28 g/mol
Exact Mass288.10
IUPAC Name4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2cc(F)cc([N+](=O)[O-])c2)cc(C#N)n1C
InChIInChI=1S/C14H13FN4O2/c1-9-10(3-14(7-16)18(9)2)8-17-12-4-11(15)5-13(6-12)19(20)21/h3-6,17H,8H2,1-2H3
InChIKeyGFTMWHURUZXBLM-UHFFFAOYSA-N
XLogP2.86
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)amino]methyl]pyrrole-2-carbonitrile
CID 115742362
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115584985
4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115584961
4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115587245
4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 113353601
N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline
CID 107334592
3-fluoro-5-nitro-N-pent-3-ynylaniline
CID 116644538
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334614

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 107334428) is 4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNc2cc(F)cc([N+](=O)[O-])c2)cc(C#N)n1C.
What is the InChIKey of 4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is GFTMWHURUZXBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c1-9-10(3-14(7-16)18(9)2)8-17-12-4-11(15)5-13(6-12)19(20)21/h3-6,17H,8H2,1-2H3.
What are the key properties of 4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 288.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-nitroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 107334428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).