1-(2-isocyano-5-nitrophenyl)pyrrolidine

C11H11N3O2 — CID 176760678

IUPAC1-(2-isocyano-5-nitrophenyl)pyrrolidine
SMILES[C-]#[N+]c1ccc([N+](=O)[O-])cc1N1CCCC1
InChIInChI=1S/C11H11N3O2/c1-12-10-5-4-9(14(15)16)8-11(10)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2
InChIKeySZQSVUZTQNZGDS-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.75
Rot. Bonds2

About 1-(2-isocyano-5-nitrophenyl)pyrrolidine

1-(2-isocyano-5-nitrophenyl)pyrrolidine (PubChem CID 176760678) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-(2-isocyano-5-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-isocyano-5-nitrophenyl)pyrrolidine
PubChem CID176760678
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-(2-isocyano-5-nitrophenyl)pyrrolidine
SMILES[C-]#[N+]c1ccc([N+](=O)[O-])cc1N1CCCC1
InChIInChI=1S/C11H11N3O2/c1-12-10-5-4-9(14(15)16)8-11(10)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2
InChIKeySZQSVUZTQNZGDS-UHFFFAOYSA-N
XLogP2.75
TPSA50.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
4-(2-isocyano-4-nitrophenyl)-1,4-thiazinane 1,1-dioxide
CID 164823081
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyano-5-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(2-isocyano-5-nitrophenyl)pyrrolidine (CID 176760678) is 1-(2-isocyano-5-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(2-isocyano-5-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(2-isocyano-5-nitrophenyl)pyrrolidine is [C-]#[N+]c1ccc([N+](=O)[O-])cc1N1CCCC1.
What is the InChIKey of 1-(2-isocyano-5-nitrophenyl)pyrrolidine?
The InChIKey is SZQSVUZTQNZGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-12-10-5-4-9(14(15)16)8-11(10)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2.
What are the key properties of 1-(2-isocyano-5-nitrophenyl)pyrrolidine?
1-(2-isocyano-5-nitrophenyl)pyrrolidine has a molecular weight of 217.23 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyano-5-nitrophenyl)pyrrolidine is sourced from PubChem (CID 176760678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).