3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline

C11H16N4O2S — CID 107298915

IUPAC3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline
SMILESNNc1cccc(NCC2CCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O2S/c12-14-10-3-1-2-9(11(10)15(16)17)13-6-8-4-5-18-7-8/h1-3,8,13-14H,4-7,12H2
InChIKeyFVMQNIXMHBKRJX-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.05
Rot. Bonds5

About 3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline

3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107298915) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline
PubChem CID107298915
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline
SMILESNNc1cccc(NCC2CCSC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O2S/c12-14-10-3-1-2-9(11(10)15(16)17)13-6-8-4-5-18-7-8/h1-3,8,13-14H,4-7,12H2
InChIKeyFVMQNIXMHBKRJX-UHFFFAOYSA-N
XLogP2.05
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline
CID 113488480
N-[(4-ethylcyclohexyl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80901021
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 80921595
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106138658
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
2-[(3-hydrazinyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 80915431
2-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 80924148
3-hydrazinyl-N-[(2-methylcyclohexyl)methyl]-2-nitroaniline
CID 80900155
2-nitro-N-(thian-3-ylmethyl)aniline
CID 114282787
1-cyclopropyl-2-(3-hydrazinyl-2-nitroanilino)ethanol
CID 80914199
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline (CID 107298915) is 3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline is NNc1cccc(NCC2CCSC2)c1[N+](=O)[O-].
What is the InChIKey of 3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is FVMQNIXMHBKRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c12-14-10-3-1-2-9(11(10)15(16)17)13-6-8-4-5-18-7-8/h1-3,8,13-14H,4-7,12H2.
What are the key properties of 3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline?
3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 268.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107298915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).