1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea

C11H13Cl3N4O3 — CID 7064886

IUPAC1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea
SMILESCN(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3N4O3/c1-17(2)10(19)16-9(11(12,13)14)15-7-3-5-8(6-4-7)18(20)21/h3-6,9,15H,1-2H3,(H,16,19)/t9-/m0/s1
InChIKeyVMRBNSWQWIQWFL-VIFPVBQESA-N
MW355.61 g/mol
LogP2.97
Rot. Bonds4

About 1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea

1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea (PubChem CID 7064886) has the molecular formula C11H13Cl3N4O3 and a molecular weight of 355.61 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea
PubChem CID7064886
Molecular FormulaC11H13Cl3N4O3
Molecular Weight355.61 g/mol
Exact Mass354.01
IUPAC Name1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea
SMILESCN(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3N4O3/c1-17(2)10(19)16-9(11(12,13)14)15-7-3-5-8(6-4-7)18(20)21/h3-6,9,15H,1-2H3,(H,16,19)/t9-/m0/s1
InChIKeyVMRBNSWQWIQWFL-VIFPVBQESA-N
XLogP2.97
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
CID 7452222
1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea
CID 46494814
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
CID 7060230
N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]heptanamide
CID 3092412
N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830625
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]carbamate
CID 51729866
N-[(1S)-2,2,2-tribromo-1-(4-nitroanilino)ethyl]benzamide
CID 98092768
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 1106942
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 1380081
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-(naphthalen-1-ylamino)ethyl]urea
CID 1105165
3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
CID 2302536
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
CID 7060107

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea (CID 7064886) is 1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea is CN(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea?
The InChIKey is VMRBNSWQWIQWFL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13Cl3N4O3/c1-17(2)10(19)16-9(11(12,13)14)15-7-3-5-8(6-4-7)18(20)21/h3-6,9,15H,1-2H3,(H,16,19)/t9-/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea?
1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea has a molecular weight of 355.61 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]urea is sourced from PubChem (CID 7064886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).